From aabf3ba10d07050a99882a048fe179a4a9d6a4a5 Mon Sep 17 00:00:00 2001
From: stuchalk <stuchalk@users.noreply.github.com>
Date: Thu, 18 Jan 2024 16:41:55 +0000
Subject: [PATCH] deploy: 1581338c03e4026a655d605561acf43b14c2f78b

---
 datasources/goldbook_api.html       |  2 +-
 datasources/pubchem_pugrest1.html   |  4 +---
 datasources/pubchem_pugrest2.html   | 17 ++++++-----------
 manipulations/computing_inchis.html |  6 +++---
 manipulations/dataset_search.html   |  2 +-
 searchindex.js                      |  2 +-
 6 files changed, 13 insertions(+), 20 deletions(-)

diff --git a/datasources/goldbook_api.html b/datasources/goldbook_api.html
index 0dbe8242..773ef006 100644
--- a/datasources/goldbook_api.html
+++ b/datasources/goldbook_api.html
@@ -574,7 +574,7 @@ <h2>Step 5: Use the term code to retrieve its definition<a class="headerlink" hr
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>{&#39;term&#39;: {&#39;id&#39;: &#39;01093&#39;, &#39;doi&#39;: &#39;10.1351/goldbook.C01093&#39;, &#39;code&#39;: &#39;C01093&#39;, &#39;status&#39;: &#39;current&#39;, &#39;longtitle&#39;: &#39;IUPAC Gold Book - cis-trans isomers&#39;, &#39;title&#39;: &#39;&lt;i&gt;cis&lt;/i&gt;-&lt;i&gt;trans&lt;/i&gt; isomers&#39;, &#39;termversion&#39;: &#39;2.3.3&#39;, &#39;lastupdated&#39;: &#39;2014-02-24&#39;, &#39;definitions&#39;: [{&#39;id&#39;: &#39;1&#39;, &#39;text&#39;: &#39;Stereoisomeric olefins or cycloalkanes (or hetero-analogues) which differ in the positions of atoms (or groups) relative to a reference plane: in the cis-isomer the atoms are on the same side, in the trans-isomer they are on opposite sides. [image: molecular structures showing cis/trans isomerism]&#39;, &#39;chemicals&#39;: [{&#39;type&#39;: &#39;chemimage&#39;, &#39;title&#39;: &#39;molecular structures showing cis/trans isomerism&#39;, &#39;file&#39;: &#39;https://goldbook.iupac.org/img/inline/C01093.png&#39;}], &#39;links&#39;: [{&#39;title&#39;: &#39;Stereoisomeric&#39;, &#39;type&#39;: &#39;internal&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/S05983&#39;}, {&#39;title&#39;: &#39;olefins&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/O04281&#39;}, {&#39;title&#39;: &#39;cycloalkanes&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/C01497&#39;}, {&#39;title&#39;: &#39;isomer&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/I03289&#39;}, {&#39;title&#39;: &#39;trans&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/C01092&#39;}], &#39;sources&#39;: [&quot;PAC, 1996, 68, 2193. &#39;Basic terminology of stereochemistry (IUPAC Recommendations 1996)&#39; on page 2204 (https://doi.org/10.1351/pac199668122193)&quot;]}], &#39;referencedin&#39;: [{&#39;title&#39;: &#39;Wikipedia - Cis-trans izomerie (cs)&#39;, &#39;url&#39;: &#39;https://cs.wikipedia.org/wiki/Cis-trans_izomerie&#39;}, {&#39;title&#39;: &#39;Wikipedia - Cis-trans izoméria (sk)&#39;, &#39;url&#39;: &#39;https://sk.wikipedia.org/wiki/Cis-trans_izoméria&#39;}, {&#39;title&#39;: &#39;Wikipedia - Cis–trans isomerism (en)&#39;, &#39;url&#39;: &#39;https://en.wikipedia.org/wiki/Cis–trans_isomerism&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomeria (it)&#39;, &#39;url&#39;: &#39;https://it.wikipedia.org/wiki/Isomeria&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomeria cis-trans (it)&#39;, &#39;url&#39;: &#39;https://it.wikipedia.org/wiki/Isomeria_cis-trans&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomeria geométrica (pt)&#39;, &#39;url&#39;: &#39;https://pt.wikipedia.org/wiki/Isomeria_geométrica&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomería cis-trans (es)&#39;, &#39;url&#39;: &#39;https://es.wikipedia.org/wiki/Isomería_cis-trans&#39;}, {&#39;title&#39;: &#39;Wikipedia - Talk:Isomer (en)&#39;, &#39;url&#39;: &#39;https://en.wikipedia.org/wiki/Talk:Isomer&#39;}, {&#39;title&#39;: &#39;Wikipedia - Talk:Stereoisomerism (en)&#39;, &#39;url&#39;: &#39;https://en.wikipedia.org/wiki/Talk:Stereoisomerism&#39;}, {&#39;title&#39;: &#39;Wikipedia - Цис-транс изомеризъм (bg)&#39;, &#39;url&#39;: &#39;https://bg.wikipedia.org/wiki/Цис-транс_изомеризъм&#39;}, {&#39;title&#39;: &#39;Wikipedia - Цис–транс ізомерія (uk)&#39;, &#39;url&#39;: &#39;https://uk.wikipedia.org/wiki/Цис–транс_ізомерія&#39;}, {&#39;title&#39;: &#39;Wikipedia - ایزومری سیس–ترانس (fa)&#39;, &#39;url&#39;: &#39;https://fa.wikipedia.org/wiki/ایزومری_سیس–ترانس&#39;}, {&#39;title&#39;: &#39;Wikipedia - 顺反异构 (zh)&#39;, &#39;url&#39;: &#39;https://zh.wikipedia.org/wiki/顺反异构&#39;}], &#39;links&#39;: {&#39;html&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/html&#39;, &#39;json&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/json&#39;, &#39;xml&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/xml&#39;, &#39;plain&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/plain&#39;, &#39;pdf&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/pdf&#39;}, &#39;citation&#39;: &quot;Citation: &#39;&lt;i&gt;cis&lt;/i&gt;-&lt;i&gt;trans&lt;/i&gt; isomers&#39; in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.C01093&quot;, &#39;license&#39;: &#39;The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.&#39;, &#39;collection&#39;: &#39;If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org .&#39;, &#39;disclaimer&#39;: &#39;The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.&#39;, &#39;accessed&#39;: &#39;2024-01-18T15:00:19+00:00&#39;}}
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>{&#39;term&#39;: {&#39;id&#39;: &#39;01093&#39;, &#39;doi&#39;: &#39;10.1351/goldbook.C01093&#39;, &#39;code&#39;: &#39;C01093&#39;, &#39;status&#39;: &#39;current&#39;, &#39;longtitle&#39;: &#39;IUPAC Gold Book - cis-trans isomers&#39;, &#39;title&#39;: &#39;&lt;i&gt;cis&lt;/i&gt;-&lt;i&gt;trans&lt;/i&gt; isomers&#39;, &#39;termversion&#39;: &#39;2.3.3&#39;, &#39;lastupdated&#39;: &#39;2014-02-24&#39;, &#39;definitions&#39;: [{&#39;id&#39;: &#39;1&#39;, &#39;text&#39;: &#39;Stereoisomeric olefins or cycloalkanes (or hetero-analogues) which differ in the positions of atoms (or groups) relative to a reference plane: in the cis-isomer the atoms are on the same side, in the trans-isomer they are on opposite sides. [image: molecular structures showing cis/trans isomerism]&#39;, &#39;chemicals&#39;: [{&#39;type&#39;: &#39;chemimage&#39;, &#39;title&#39;: &#39;molecular structures showing cis/trans isomerism&#39;, &#39;file&#39;: &#39;https://goldbook.iupac.org/img/inline/C01093.png&#39;}], &#39;links&#39;: [{&#39;title&#39;: &#39;Stereoisomeric&#39;, &#39;type&#39;: &#39;internal&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/S05983&#39;}, {&#39;title&#39;: &#39;olefins&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/O04281&#39;}, {&#39;title&#39;: &#39;cycloalkanes&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/C01497&#39;}, {&#39;title&#39;: &#39;isomer&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/I03289&#39;}, {&#39;title&#39;: &#39;trans&#39;, &#39;type&#39;: &#39;goldify&#39;, &#39;url&#39;: &#39;https://goldbook.iupac.org/terms/view/C01092&#39;}], &#39;sources&#39;: [&quot;PAC, 1996, 68, 2193. &#39;Basic terminology of stereochemistry (IUPAC Recommendations 1996)&#39; on page 2204 (https://doi.org/10.1351/pac199668122193)&quot;]}], &#39;referencedin&#39;: [{&#39;title&#39;: &#39;Wikipedia - Cis-trans izomerie (cs)&#39;, &#39;url&#39;: &#39;https://cs.wikipedia.org/wiki/Cis-trans_izomerie&#39;}, {&#39;title&#39;: &#39;Wikipedia - Cis-trans izoméria (sk)&#39;, &#39;url&#39;: &#39;https://sk.wikipedia.org/wiki/Cis-trans_izoméria&#39;}, {&#39;title&#39;: &#39;Wikipedia - Cis–trans isomerism (en)&#39;, &#39;url&#39;: &#39;https://en.wikipedia.org/wiki/Cis–trans_isomerism&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomeria (it)&#39;, &#39;url&#39;: &#39;https://it.wikipedia.org/wiki/Isomeria&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomeria cis-trans (it)&#39;, &#39;url&#39;: &#39;https://it.wikipedia.org/wiki/Isomeria_cis-trans&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomeria geométrica (pt)&#39;, &#39;url&#39;: &#39;https://pt.wikipedia.org/wiki/Isomeria_geométrica&#39;}, {&#39;title&#39;: &#39;Wikipedia - Isomería cis-trans (es)&#39;, &#39;url&#39;: &#39;https://es.wikipedia.org/wiki/Isomería_cis-trans&#39;}, {&#39;title&#39;: &#39;Wikipedia - Talk:Isomer (en)&#39;, &#39;url&#39;: &#39;https://en.wikipedia.org/wiki/Talk:Isomer&#39;}, {&#39;title&#39;: &#39;Wikipedia - Talk:Stereoisomerism (en)&#39;, &#39;url&#39;: &#39;https://en.wikipedia.org/wiki/Talk:Stereoisomerism&#39;}, {&#39;title&#39;: &#39;Wikipedia - Цис-транс изомеризъм (bg)&#39;, &#39;url&#39;: &#39;https://bg.wikipedia.org/wiki/Цис-транс_изомеризъм&#39;}, {&#39;title&#39;: &#39;Wikipedia - Цис–транс ізомерія (uk)&#39;, &#39;url&#39;: &#39;https://uk.wikipedia.org/wiki/Цис–транс_ізомерія&#39;}, {&#39;title&#39;: &#39;Wikipedia - ایزومری سیس–ترانس (fa)&#39;, &#39;url&#39;: &#39;https://fa.wikipedia.org/wiki/ایزومری_سیس–ترانس&#39;}, {&#39;title&#39;: &#39;Wikipedia - 顺反异构 (zh)&#39;, &#39;url&#39;: &#39;https://zh.wikipedia.org/wiki/顺反异构&#39;}], &#39;links&#39;: {&#39;html&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/html&#39;, &#39;json&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/json&#39;, &#39;xml&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/xml&#39;, &#39;plain&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/plain&#39;, &#39;pdf&#39;: &#39;https://goldbook.iupac.org/terms/view/C01093/pdf&#39;}, &#39;citation&#39;: &quot;Citation: &#39;&lt;i&gt;cis&lt;/i&gt;-&lt;i&gt;trans&lt;/i&gt; isomers&#39; in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.C01093&quot;, &#39;license&#39;: &#39;The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.&#39;, &#39;collection&#39;: &#39;If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org .&#39;, &#39;disclaimer&#39;: &#39;The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.&#39;, &#39;accessed&#39;: &#39;2024-01-18T16:40:42+00:00&#39;}}
 </pre></div>
 </div>
 </div>
diff --git a/datasources/pubchem_pugrest1.html b/datasources/pubchem_pugrest1.html
index 12d57e30..14773efa 100644
--- a/datasources/pubchem_pugrest1.html
+++ b/datasources/pubchem_pugrest1.html
@@ -589,9 +589,7 @@ <h3>3. Getting Computed Molecular Properties<a class="headerlink" href="#getting
 </pre></div>
 </div>
 <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>HBondDonorCount  : 1
-</pre></div>
-</div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>HBondAcceptorCoun: 4
+HBondAcceptorCoun: 4
 </pre></div>
 </div>
 <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>HeavyAtomCount   : 13
diff --git a/datasources/pubchem_pugrest2.html b/datasources/pubchem_pugrest2.html
index b0769aa5..a5055209 100644
--- a/datasources/pubchem_pugrest2.html
+++ b/datasources/pubchem_pugrest2.html
@@ -492,15 +492,11 @@ <h2>1. Accessing PubChem data using a chemical name<a class="headerlink" href="#
 </div>
 <div class="cell_output docutils container">
 <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>CID             : 2244
-</pre></div>
-</div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>MolecularFormula: C9H8O4
+MolecularFormula: C9H8O4
 </pre></div>
 </div>
 <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>MolecularWeight : 180.16
-</pre></div>
-</div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>IsomericSMILES  : CC(=O)OC1=CC=CC=C1C(=O)O
+IsomericSMILES  : CC(=O)OC1=CC=CC=C1C(=O)O
 </pre></div>
 </div>
 </div>
@@ -599,17 +595,16 @@ <h2>2. Getting chemical names for a given chemical structure<a class="headerlink
 </div>
 <div class="cell_output docutils container">
 <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>#-- CID 56841568
-</pre></div>
-</div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Aleve-D Sinus &amp; Cold
+Aleve-D Sinus &amp; Cold
 Aleve-D Sinus and Cold
 Naproxen / pseudoephedrine
 Aleve-D Sinus and headache
 141623-29-2
 DTXSID80931146
 2-(6-Methoxynaphthalen-2-yl)propanoic acid--2-(methylamino)-1-phenylpropan-1-ol--hydrogen chloride (1/1/1)
-
-#-- CID 9581
+</pre></div>
+</div>
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>#-- CID 9581
 </pre></div>
 </div>
 <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>PSEUDOEPHEDRINE HYDROCHLORIDE
diff --git a/manipulations/computing_inchis.html b/manipulations/computing_inchis.html
index 2c03fc6d..bfacc5e1 100644
--- a/manipulations/computing_inchis.html
+++ b/manipulations/computing_inchis.html
@@ -526,7 +526,7 @@ <h3>1.2 Create a Molecular Object from SMILES<a class="headerlink" href="#create
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;rdkit.Chem.rdchem.Mol object at 0x7f726c588c10&gt;
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd0c10&gt;
 </pre></div>
 </div>
 </div>
@@ -607,7 +607,7 @@ <h3>1.4 Calculate InChIs for a List of Molecules<a class="headerlink" href="#cal
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;rdkit.Chem.rdchem.Mol object at 0x7f726c5890e0&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7f726c5891c0&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7f726c5895b0&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7f726c589620&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7f726c589690&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7f726c589700&gt;]
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd1070&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd10e0&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd15b0&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd1620&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd1690&gt;, &lt;rdkit.Chem.rdchem.Mol object at 0x7fd7affd1700&gt;]
 </pre></div>
 </div>
 </div>
@@ -766,7 +766,7 @@ <h3>2.4 Calculate InChIs for a List of Molecules<a class="headerlink" href="#id3
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;openbabel.pybel.Molecule object at 0x7f72603ffa90&gt;, &lt;openbabel.pybel.Molecule object at 0x7f72603fc810&gt;, &lt;openbabel.pybel.Molecule object at 0x7f726c5c8c50&gt;, &lt;openbabel.pybel.Molecule object at 0x7f726c5cb1d0&gt;, &lt;openbabel.pybel.Molecule object at 0x7f725fb52fd0&gt;, &lt;openbabel.pybel.Molecule object at 0x7f725fb52dd0&gt;]
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;openbabel.pybel.Molecule object at 0x7fd7aeffc710&gt;, &lt;openbabel.pybel.Molecule object at 0x7fd7aeffc910&gt;, &lt;openbabel.pybel.Molecule object at 0x7fd7ae764550&gt;, &lt;openbabel.pybel.Molecule object at 0x7fd7ae765dd0&gt;, &lt;openbabel.pybel.Molecule object at 0x7fd7ae766ed0&gt;, &lt;openbabel.pybel.Molecule object at 0x7fd7ae766e90&gt;]
 </pre></div>
 </div>
 </div>
diff --git a/manipulations/dataset_search.html b/manipulations/dataset_search.html
index 39423786..8dbcac09 100644
--- a/manipulations/dataset_search.html
+++ b/manipulations/dataset_search.html
@@ -1015,7 +1015,7 @@ <h3>2.1 - Authentication to the FAIRSharing API<a class="headerlink" href="#auth
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>{&#39;success&#39;: True, &#39;jwt&#39;: &#39;eyJhbGciOiJIUzI1NiJ9.eyJqdGkiOiI0YjVkNzQyMi1hOTg3LTRlZWYtYjQyYi1hN2U3Yjc2MTM0ZTEiLCJzdWIiOiI4NTA5Iiwic2NwIjoidXNlciIsImF1ZCI6bnVsbCwiaWF0IjoxNzA1NTkwMDgyLCJleHAiOjE3MDU2NzY0ODJ9.AsbAIguW5KnyFmwnR71sJWV2mCg1JiOs2peolj1Pkq8&#39;, &#39;username&#39;: &#39;ChemCookbook&#39;, &#39;id&#39;: 8509, &#39;role&#39;: &#39;user&#39;, &#39;profile_type&#39;: &#39;none&#39;, &#39;watched_records&#39;: [], &#39;is_curator&#39;: False, &#39;is_super_curator&#39;: False, &#39;third_party&#39;: False, &#39;expiry&#39;: 1705676482, &#39;message&#39;: &#39;Authentication successful&#39;}
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>{&#39;success&#39;: True, &#39;jwt&#39;: &#39;eyJhbGciOiJIUzI1NiJ9.eyJqdGkiOiI0YjVkNzQyMi1hOTg3LTRlZWYtYjQyYi1hN2U3Yjc2MTM0ZTEiLCJzdWIiOiI4NTA5Iiwic2NwIjoidXNlciIsImF1ZCI6bnVsbCwiaWF0IjoxNzA1NTk2MDk5LCJleHAiOjE3MDU2ODI0OTl9.6yAMqLN95YnwleUIUq_xUDg2yMYximXN_k-c-ABN4v4&#39;, &#39;username&#39;: &#39;ChemCookbook&#39;, &#39;id&#39;: 8509, &#39;role&#39;: &#39;user&#39;, &#39;profile_type&#39;: &#39;none&#39;, &#39;watched_records&#39;: [], &#39;is_curator&#39;: False, &#39;is_super_curator&#39;: False, &#39;third_party&#39;: False, &#39;expiry&#39;: 1705682499, &#39;message&#39;: &#39;Authentication successful&#39;}
 </pre></div>
 </div>
 </div>
diff --git a/searchindex.js b/searchindex.js
index 05db62f8..0dd33df5 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({docnames:["about_cookbook","about_project","bibliography","contributions","cooking","data_sources","datasources/goldbook_api","datasources/pubchem","datasources/pubchem_pugrest","datasources/pubchem_pugrest1","datasources/pubchem_pugrest2","datasources/pubchem_pugrest3","feedback","glossary","intro","manipulations","manipulations/computing_inchis","manipulations/dataset_search","manipulations/excel_import","manipulations/gsheets_citations","techniques","tools","tools/opsin_api","tools/opsin_api_jn","use_cookbook","usecases","usecases/iupac_pkadata","usecases/uvvis_metadata"],envversion:{"sphinx.domains.c":2,"sphinx.domains.changeset":1,"sphinx.domains.citation":1,"sphinx.domains.cpp":5,"sphinx.domains.index":1,"sphinx.domains.javascript":2,"sphinx.domains.math":2,"sphinx.domains.python":3,"sphinx.domains.rst":2,"sphinx.domains.std":2,"sphinx.ext.intersphinx":1,"sphinxcontrib.bibtex":9,sphinx:56},filenames:["about_cookbook.md","about_project.md","bibliography.md","contributions.md","cooking.md","data_sources.md","datasources/goldbook_api.ipynb","datasources/pubchem.md","datasources/pubchem_pugrest.md","datasources/pubchem_pugrest1.ipynb","datasources/pubchem_pugrest2.ipynb","datasources/pubchem_pugrest3.ipynb","feedback.md","glossary.md","intro.md","manipulations.md","manipulations/computing_inchis.ipynb","manipulations/dataset_search.ipynb","manipulations/excel_import.md","manipulations/gsheets_citations.md","techniques.md","tools.md","tools/opsin_api.md","tools/opsin_api_jn.ipynb","use_cookbook.md","usecases.md","usecases/iupac_pkadata.ipynb","usecases/uvvis_metadata.ipynb"],objects:{},objnames:{},objtypes:{},terms:{"0":[6,9,10,11,16,17,18,19,22,23,27],"00":6,"000":19,"0000":17,"0002":17,"0006cecd00000001":9,"0006cecd00000007":9,"0006cecd0000000d":9,"0006cecd00000013":9,"0006cecd00000015":9,"0006cecd00000016":9,"0006cecd00000017":9,"0006cecd0000001a":9,"0006cecd0000002":9,"0006cecd00000027":9,"000z":17,"001620":17,"0050":10,"01":[1,6],"01093":6,"01500516":10,"02":6,"03":17,"06":17,"0658":27,"066":27,"0779":27,"08":17,"09":17,"0x7f725fb52dd0":16,"0x7f725fb52fd0":16,"0x7f72603fc810":16,"0x7f72603ffa90":16,"0x7f726c588c10":16,"0x7f726c5890e0":16,"0x7f726c5891c0":16,"0x7f726c5895b0":16,"0x7f726c589620":16,"0x7f726c589690":16,"0x7f726c589700":16,"0x7f726c5c8c50":16,"0x7f726c5cb1d0":16,"1":[2,7,8,20,22],"10":[2,6,7,9,11,13,16,17,19,22,27],"1000":[17,18],"1002":[2,7],"100x100":9,"1010":19,"101058393":1,"1016":[2,7],"1021":22,"1038":2,"1048":27,"105":27,"106567":10,"106727":10,"1093":[2,7],"10h":16,"10h2":16,"11":[2,7,9,11,16,17],"112433":27,"118122558":11,"11h":16,"12":[4,9,10,11,16],"123616558":11,"12h2":9,"13":[9,11,16,22],"134601":16,"1351":6,"136":23,"13h2":16,"14":[9,16],"141623":10,"1443":17,"14445":27,"1449":27,"14571425":11,"14571426":11,"15":[9,16],"150":19,"151":9,"1515":[2,13,19],"155903259":11,"1563":11,"156391":[9,10],"157010397":11,"1574":27,"1577":27,"158":27,"15h":16,"15h2":16,"15t08":17,"16":[9,10,16],"160018":2,"162396372":11,"162396442":11,"162396443":11,"162396447":11,"162396448":11,"162396450":11,"162396452":11,"162396453":11,"162396458":11,"162396459":11,"162396460":11,"162396461":11,"162478807":11,"162479130":11,"162685338":11,"162712460":11,"162712462":11,"162712468":11,"162712471":11,"162712482":11,"162712489":11,"162712490":11,"162712498":11,"162712506":11,"163283236":11,"163283238":11,"163283239":11,"163283243":11,"163283283":11,"163283284":11,"163283322":11,"163283330":11,"163283343":11,"163283370":11,"163283371":11,"163283387":11,"163283390":11,"163283407":11,"163285815":11,"163321803":11,"163341926":11,"163361849":11,"163361997":11,"163361998":11,"163362001":11,"163362005":11,"163362008":11,"163362009":11,"163362014":11,"163362016":11,"163362019":11,"163362026":11,"163362029":11,"163362031":11,"163421961":11,"163941851":11,"164040179":11,"164158215":11,"164159966":11,"164622832":11,"164701733":11,"164701736":11,"164701738":11,"164701741":11,"164701742":11,"164701743":11,"164701748":11,"164701749":11,"164701757":11,"164701758":11,"164701760":11,"164701766":11,"164701772":11,"164701773":11,"164701775":11,"164701776":11,"164701777":11,"164701789":11,"164701794":11,"164701798":11,"164701800":11,"164701802":11,"164701805":11,"164701807":11,"164701812":11,"164701813":11,"164701814":11,"164701815":11,"164701816":11,"164701817":11,"164701818":11,"164701819":11,"164701821":11,"164766036":11,"164766041":11,"164785132":11,"164850071":11,"164850073":11,"164850290":11,"164971185":11,"1650":17,"165179472":11,"165179485":11,"165179486":11,"165179488":11,"165368435":11,"165368436":11,"1657":27,"166149062":11,"166149063":11,"166149071":11,"166149074":11,"166149077":11,"166149089":11,"166149094":11,"166149137":11,"166156664":11,"166156672":11,"166156828":11,"166156829":11,"166156836":11,"166156886":11,"166157017":11,"166157023":11,"166157043":11,"166157052":11,"166157057":11,"166157065":11,"166157157":11,"166157170":11,"166157194":11,"166157205":11,"166157215":11,"166157269":11,"166157277":11,"166157313":11,"166494662":11,"166494843":11,"166537627":11,"166642632":11,"166840326":11,"166840392":11,"166840457":11,"166840466":11,"166840731":11,"166891533":11,"166891547":11,"166891596":11,"166891665":11,"166893182":11,"166893274":11,"166893275":11,"166893276":11,"166893348":11,"166893351":11,"166949500":11,"166949501":11,"166964883":11,"166964886":11,"166964888":11,"166964890":11,"166964899":11,"166964903":11,"166964904":11,"166964908":11,"166964913":11,"166986000":11,"166986065":11,"166986067":11,"166986077":11,"167":27,"167065080":11,"167065082":11,"167065154":11,"167065160":11,"167094315":11,"167094316":11,"167094334":11,"167094341":11,"167203321":11,"167203578":11,"167203580":11,"167203581":11,"167203582":11,"167203608":11,"167203609":11,"167206597":11,"167206598":11,"167206599":11,"167206807":11,"167207061":11,"167213710":11,"167229685":11,"167251496":11,"167278770":11,"167331610":11,"167331612":11,"167331630":11,"167331639":11,"167331698":11,"167338845":11,"167338850":11,"167338914":11,"167338917":11,"167338943":11,"167430402":11,"167480975":11,"167480997":11,"167481005":11,"167481033":11,"167481034":11,"167481037":11,"167481072":11,"167481103":11,"167481104":11,"167481130":11,"167481158":11,"167481199":11,"167481201":11,"167481202":11,"167481210":11,"167481232":11,"167481234":11,"167481250":11,"167481257":11,"167481266":11,"167481309":11,"167481324":11,"167481327":11,"167481349":11,"167481356":11,"167481364":11,"167481374":11,"167481379":11,"167481386":11,"167481398":11,"167481400":11,"167481430":11,"167481462":11,"167481474":11,"167481480":11,"167481489":11,"167481535":11,"167481542":11,"167481547":11,"167481557":11,"167481565":11,"167481566":11,"167481575":11,"167481592":11,"167481608":11,"167481637":11,"167481640":11,"167481663":11,"167481675":11,"167481747":11,"167481808":11,"167481821":11,"167481860":11,"167481876":11,"167481880":11,"167481900":11,"167481908":11,"167481917":11,"167481924":11,"167481927":11,"167481929":11,"167481944":11,"167481950":11,"167481970":11,"167481972":11,"167481999":11,"167482005":11,"167482039":11,"167482043":11,"167482074":11,"167482083":11,"167482106":11,"167482130":11,"167482167":11,"167482178":11,"167482205":11,"167482212":11,"167482213":11,"167482218":11,"167482232":11,"167482240":11,"167482261":11,"167482283":11,"167482292":11,"167482295":11,"167482299":11,"167482300":11,"167482314":11,"167482317":11,"167514":[2,7],"167518190":11,"167518234":11,"167521394":11,"167537951":11,"167574477":11,"167574478":11,"167579537":11,"167674037":11,"168010016":11,"168093174":11,"168142141":11,"168142152":11,"168142166":11,"168142167":11,"168142213":11,"168154285":11,"168290284":11,"168291677":11,"168301133":11,"168310836":11,"168310837":11,"168476190":11,"168750579":11,"168750586":11,"168750590":11,"168750593":11,"168870655":11,"168878798":11,"168878799":11,"168941969":11,"168942044":11,"168993728":11,"168993735":11,"169084219":11,"169084221":11,"169084224":11,"169084228":11,"169095061":11,"169122295":11,"169193197":11,"169193261":11,"169193357":11,"169193396":11,"169193437":11,"169193547":11,"169193552":11,"169193733":11,"169193751":11,"169193754":11,"169193839":11,"169193895":11,"169193963":11,"169193967":11,"169193968":11,"169193984":11,"169194030":11,"169194114":11,"169194124":11,"169194140":11,"169194186":11,"169194204":11,"169194217":11,"169194236":11,"169194258":11,"169194293":11,"169194319":11,"169194330":11,"169194348":11,"169194427":11,"169240696":11,"169240697":11,"169240701":11,"169240702":11,"169283836":11,"169283867":11,"169283881":11,"169291133":11,"169436361":11,"169436363":11,"17":[9,16],"1705676482":17,"1783":27,"18":[2,9,16],"180":[9,10],"182843":27,"18t15":6,"19":[6,9,16,17],"1963":27,"1963ern":27,"19782":27,"1983":9,"1995":17,"1996":6,"1a":18,"1a1":7,"1c":11,"1d":13,"1f":27,"1h3":[11,16,23],"1s":[9,10,11,16,23],"2":[1,7,8,22],"20":[9,16,27],"200":9,"2006":6,"2007":27,"2009":[2,13,22],"200x200":[10,11],"2011":9,"2013":9,"2014":6,"2016":2,"2018":19,"2019":6,"2021":[1,2,7,13,16,17],"2021379090":7,"2022":[1,2,7,13],"2023":[2,7,17],"2024":6,"206":[9,10],"207caf":17,"21":[9,16],"211":27,"217":[2,7],"2193":6,"219aec":17,"22":[2,7,9,13,16],"2204":6,"2244":[7,9,10,11],"23":[2,4,7,9,16],"230":[9,17,27],"234":18,"23681059":10,"237":27,"24":[6,9,10,27],"240":27,"24310":11,"247":27,"25":[9,11],"2540":17,"25504":17,"25709":27,"26":9,"27":[9,17],"2723872":11,"28":[9,17],"28h":9,"29":[9,10],"296z":17,"298d50":17,"29t14":17,"2a":18,"2b":18,"2c":11,"2c1cn":11,"2d":[9,13],"2h":11,"2h3":23,"2s":10,"3":[2,7,8,20,22],"30":[9,17],"300":9,"300x300":9,"301":27,"3037556":11,"30t08":17,"30t09":17,"31":9,"32":[9,17],"320x240":9,"3287":11,"33":9,"334":27,"33634":10,"34":11,"340":27,"34370395":7,"345":10,"35":11,"351":11,"3524":17,"36":11,"3672":9,"37":9,"39":17,"39241":10,"3a":17,"3ccnc3":11,"3d":9,"3f":27,"3h2":23,"3h3":16,"3mdt9n":17,"3rd":6,"4":[7,10,11,17,18,19,22],"400":11,"40385d32372c7c8af5dd4fe1ee442a47bc8ad87d":17,"405z":17,"40602":11,"41":1,"42":11,"434":[2,7],"434z":17,"439312":11,"439709":11,"44227150":11,"443z":17,"446157":[9,11],"46":9,"462":10,"463075":7,"47":17,"49":9,"4932":7,"4a":18,"4b":18,"4h3":9,"4xrzw1":17,"5":[4,7,9,16,18,22],"500":[9,27],"5027":17,"51":[2,7],"512z":17,"51st":16,"5280656":9,"53114542":9,"56":18,"56841568":10,"5793":11,"58604790":11,"58605465":11,"58766735":11,"58799705":11,"58908752":11,"58908973":11,"59":27,"59115469":11,"59115764":11,"5b":18,"5h":11,"6":[2,7,9,10,11,13,16,23,27],"6036":11,"60823":7,"623":[2,13],"63":9,"636":[2,13],"64689":11,"67324":27,"675728":17,"68":6,"6817":11,"69":27,"6925666":10,"693346":27,"6v9v2ryj8n":10,"7":[7,9,16,27],"70171":7,"7036":6,"7111":10,"7124":7,"71380237":11,"72":27,"7488":17,"7489":17,"759616":10,"77098502":10,"78":10,"79025":11,"7cb81a2bbf44":6,"7ga79k":17,"7h2":16,"7hp91k":17,"8":[2,7,9,10,11,16,17,18],"8000":17,"804":6,"8071":17,"829042":7,"8291":17,"8509":17,"85b4a510":17,"8604":10,"892":11,"9":[7,9,11,16,17],"90":11,"913":17,"92473c":17,"94":[2,13],"95":[11,17],"9581":10,"96f3gm":17,"98":10,"99":11,"9j4wh2":17,"\u03b5":27,"\u03bb":27,"\u0438\u0437\u043e\u043c\u0435\u0440\u0438\u0437\u044a\u043c":6,"\u0442\u0440\u0430\u043d\u0441":6,"\u0442\u0440\u0430\u043d\u0441_\u0438\u0437\u043e\u043c\u0435\u0440\u0438\u0437\u044a\u043c":6,"\u0442\u0440\u0430\u043d\u0441_\u0456\u0437\u043e\u043c\u0435\u0440\u0456\u044f":6,"\u0446\u0438\u0441":6,"\u0456\u0437\u043e\u043c\u0435\u0440\u0456\u044f":6,"\u0627\u06cc\u0632\u0648\u0645\u0631\u06cc":6,"\u0627\u06cc\u0632\u0648\u0645\u0631\u06cc_\u0633\u06cc\u0633":6,"\u062a\u0631\u0627\u0646\u0633":6,"\u0633\u06cc\u0633":6,"\u987a\u53cd\u5f02\u6784":6,"\ud835\udf06":27,"\ud835\udf06max":27,"abstract":[13,17],"break":[6,11,27],"byte":13,"case":[4,14,17,19,22],"class":[16,17,18,27],"default":[9,11],"do":[4,9,13,14,17,18,20,23,27],"export":[4,18],"final":7,"function":[13,22],"geom\u00e9trica":6,"goto":22,"import":[4,10,11,17,20,27],"isomer\u00eda":6,"isomer\u00eda_ci":6,"isomeria_geom\u00e9trica":6,"izom\u00e9ria":6,"long":[18,22],"new":[1,14,23],"null":17,"public":[9,17,19,22,27],"return":[6,9,11,17,18,19,22,23,27],"short":27,"trans_izom\u00e9ria":6,"true":[11,16,17],"try":[4,22,27],"while":[10,18,22,23],A:[1,2,7,9,10,13,17,20,27],AND:20,And:20,As:[11,13,14,18],BY:[6,9,10,11,16,17,18,19,22,23,27],By:23,For:[7,9,11,13,14,18,22,23,27],IFS:13,If:[6,9,13,14,18,19,22,23,27],In:[4,7,9,10,11,13,18,19,20,23,27],It:[6,9,10,11,17,18,22,23,27],Its:27,NOT:11,No:[1,10,27],Not:17,OF:[10,27],On:18,One:[13,26,27],Or:16,That:[17,23],The:[0,1,2,6,7,8,9,11,13,14,15,17,18,19,23],Then:18,There:4,These:[4,9,13,27],To:[9,11,13,17,23,27],WILL:11,With:[4,11],a1:7,aachen:1,abbrevi:17,abil:18,abl:[18,19],about:[4,6,7,8,9,10,11,12,13,14,16,17,18,19,20,21,22,27],abov:[6,9,10,17,18,23,27],absent:27,absolut:4,absorb:27,absorpt:27,ac:[17,22,23],accept:17,acceptor:9,acces:0,access:[4,5,7,8,13,14,15,17,18,20,23,27],accompani:[13,27],accord:18,account:17,accur:18,acid:[2,7,10,17,27],across:[1,2,4],act:13,actahist:10,actif:10,action:[1,4,13],activ:[0,4,10,13,18,20],ad:[13,18,23],adam:17,adapt:16,add:[14,19,22,23,27],addin:18,addit:[1,7,12,13,14,20,27],address:25,adher:13,adjust:11,adopt:12,advanc:[1,18],advantag:[13,14,26,27],advent:19,advil:10,advisor:18,advisori:17,affect:27,after:[6,9,13,16,17,18,19,23],against:[7,18],agenc:[13,17,19],agent:[13,17],aggreg:[5,13,17,26],agreement:1,ai:15,aid:[7,10,13],aim:[4,14,27],air:17,akos027383893:10,al:[2,9],alabama:[1,17],alcohol:10,alev:10,algorithm:[13,17,22],all:[3,4,6,7,9,10,11,13,17,18,19,22,23,27],allegra:10,allerf:10,allergi:10,allianc:[1,13,17],alliancegenom:17,alloi:22,allow:[13,17,22,27],allowotherel:11,allpath:6,almost:27,along:[7,13],alpha:[7,10],alphanumer:[13,27],also:[4,7,9,10,11,13,14,18,20,22,23,27],altern:[7,16],although:18,aluminum:22,am:6,amd:22,america:[18,27],amino:23,amount:6,an:[0,1,6,7,8,9,10,13,14,16,17,18,20,22,23,26,27],analogu:6,analys:[13,27],analysi:[4,13,17,27],analyt:18,anchor:23,andr:1,ani:[6,10,13,14,17,18,23,27],anion:[10,23],ann:1,annot:[7,17],anoth:[13,17],antilog:27,antoni:[2,13],antonio:1,anyon:13,anyth:[4,13,27],api:[5,7,18,20,22],api_doc:17,apiurl:23,app:19,appear:27,append:[16,17,19,23],appl:18,appli:[0,1,2,4,6,13,14,27],applic:[4,6,8,17,18,22,23,25,27],approach:0,appropri:[4,13],approv:17,ar:[1,4,6,7,9,10,11,13,14,15,17,19,20,22,23,26,27],arbitrari:9,arbitrarili:9,archibald:[2,13],archiv:[7,13,17],area:[7,9],arg:27,arg_max:27,argmax:27,argument:27,aris:[18,22],around:[18,19,22],arrai:27,arrang:13,articl:13,asbaiguw5knyfmwnr71sjwv2mcg1jios2peolj1pkq8:17,asia:18,ask:22,aspect:[4,8,13],aspir:13,aspirin:[7,9,10],asprin:9,assai:[7,9],assembl:16,assert:13,asset:13,assign:[13,18,20,27],associ:[13,27],associated_tool:17,asta:[2,7],athena:17,atla:17,atmospher:17,atom:[6,9,10,13,15,17],atsdr:17,attract:27,attribut:[4,6,13,17,27],atw:17,au:17,aug:7,augment:[13,22],auspic:13,australia:17,author:[1,6,9,10,11,13,16,17,18,19,22,23,27],authorit:7,autom:[4,13],automat:18,avail:[4,5,6,7,9,10,11,13,16,17,18,19,20,22,23,26,27],awai:4,b10:9,b:[6,18],back:[13,22,23],background:[4,12,18,20],badrequest:11,bai:10,baker:7,balxufovqveniu:10,bank:17,banner:27,bark:17,barri:17,barrier:12,base:[9,10,13,15,17,18,20,22,23],basic:[4,6,7,8,13,18,20],bay98:10,bd:17,bearer:17,becaus:[10,11,18],becom:[13,18,26],been:[0,13,17,19,22,27],beer:27,beer_lambert:27,befor:[18,26],begin:[9,18],behalf:27,beilstein:17,being:[9,13,18,23],below:[1,6,9,13,14,17,18,19,22,23,27],benefit:4,benjamin:[2,7],benzen:22,benzenemethanol:10,benzyl:10,berendsen:17,besan:10,best:[4,12,14,18,20],better:[6,17],between:[7,13,18],bg:6,bgee:17,big:[6,19,22],bigcat:17,binari:[17,18,27],bind:[17,27],binder:23,bindingdb:17,bioactiv:7,bioassai:[7,17],biocyc:17,bioexcel:17,biogrid:17,bioinformat:17,biolog:7,biologi:[2,7,17],biomed:7,biotechnolog:1,bit:13,bitstream:13,blank:18,block:[9,27],blog:23,bloodworth:27,bo:[2,7],board:17,bolton:[2,7,9],bond:9,book:[2,9,10,12,17,19,20],both:[0,13,15,17,18,21,27],box:[18,22],bp:[10,17,27],bprhuizqvsmcrt:9,br:17,bracket:17,breadth:0,breast:7,brenda:17,bridg:[2,7],brief:[4,5,9,21,27],british:10,broaden:4,broader:[1,13],broman:10,bromf:10,browser:[14,18,19],bruno:[2,13],bsg:17,built:[17,27],bullet:14,bundl:13,button:[6,9,10,11,16,17,18,23,27],c01092:6,c01093:6,c01497:6,c10h16clno:10,c12h16n2o3:16,c14h13nao3:10,c14h13o3:10,c14h14o3:10,c14h16n2o6:16,c14h18n2o5:16,c17:16,c17h24n2o4:16,c1:[9,11,16,23],c1c:[9,10,11],c1o:11,c22h28fn3o6:9,c23h32f3n5o4:11,c23h33f2n5o4:11,c24h30clno4:10,c24h34f3n5o4:11,c24h36f3n5o4:11,c2:[9,11],c2c1:11,c2c1c:11,c2c3:9,c2cn:11,c2h7n:23,c31h35clnnao4:10,c3:11,c3h6o:23,c4cc4:9,c6h12o6:11,c7h6o3:27,c9h8o4:[9,10,11],c:[9,10,11,16,23,27],ca:[17,18,27],cactu:23,cactv:11,calcul:27,calibr:27,call:[6,7,9,10,27],cam:[17,22,23],cambridg:17,cameo:17,cameochem:17,can:[4,6,8,9,10,11,13,15,17,18,19,20,21,22,23,27],cancer:7,cannot:11,canon:9,canonicalsmil:9,canva:27,capabl:[13,22],caplet:10,caption:[18,19],captur:27,card:17,careon:10,carri:13,carriag:18,casrn:18,catalog:13,catalogu:17,catalogueoflif:17,categori:[13,20],cation:23,caught:11,cb1adb:17,cc1:[9,11,16],cc3ccnc3:11,cc:[6,9,10,11,16,17,18,19,22,23,27],ccdc:17,ccg:10,ccsbase:17,cdc:17,ceas:13,cell:[7,9,17],cellosauru:17,center:1,central:7,centric:[2,7],cerevisia:7,certifi:10,cexcept:11,ch:[17,22,23],chain:17,chalk:[1,2,3,6,13,16,17,18,19,22,23],chang:[6,13,17,18,23],charact:[9,11,13,20,23],character:[13,14],charg:[23,27],charmm:17,chebi:[10,17],check:[6,18,20,22,23],checkcif:20,chem:[16,17],chembl1200724:10,chembl:17,chemcookbook:17,chemdb:17,chemic:[0,1,2,4,6,7,8,11,12,13,14,15,16,17,22,23,27],chemicalprob:17,chemidplu:17,chemimag:6,cheminform:9,cheminformat:[7,20,21],chemist:[12,13,18],chemistri:[2,3,4,6,7,13,14,17,18,19,20,22,26,27],chemoinformat:17,chemoproteom:17,chemspid:17,chen:[2,7],cheng:[2,7],children:10,chlorid:10,choic:18,choos:18,chosen:17,chri:17,christin:1,chromatographi:13,chunk:[18,27],ci100384d:22,ci:[6,11],cid2244:9,cid:[7,9,10,11,16],cid_prop:11,cids1:[10,11],cids2:[10,11],cids3:[10,11],cif:20,circumv:11,citabl:20,citat:[6,9,10,11,16,17,18,22,23,27],citrin:1,cl:[9,17],classif:7,clean:[6,20],clearli:17,clementi:17,click:[18,27],clo:17,close:[10,17],cloud:18,cm:27,cmc:17,cml:[22,23],cn2c:[9,11],co:[9,11],coadvil:10,coalit:17,cobalt:22,coc:16,codata:1,code:[11,14,15,17,23],codim:10,coe:17,coeffici:27,col:17,cold:10,cole:[1,27],coli:17,collabor:[1,14,18],collaps:[14,19],collect:[2,6,7,13,17,27],colon:27,column:[11,18,27],com:[6,17,26,27],combin:[10,13,27],come:[4,13,17,18,22],comma:[9,18],command:[9,27],comment:[4,23],commerc:27,commerci:6,commis:17,committe:[1,17],common:[4,6,9,17,18,20,22],commonli:[7,18,27],commun:[0,1,4,7,14,17,18,20,23,26,27],compar:[6,17],compat:11,compendium:6,compil:[4,6],complement:17,complet:[6,9,13,16,17,18,19,20,23],complex:22,compon:[9,10,27],compos:13,composit:17,compound:[7,9,10,11,13,17,18,22,23,27],compress:18,comput:[7,13,17,18,19,20],computation:9,concaten:23,concentr:27,concept:[4,6,19],condens:20,condit:20,confidenti:17,configur:19,confirm:20,conform:[9,13],conformer1:9,conformer2:9,congest:10,congestionnon:10,conjug:10,connect:[11,27],consider:4,consist:[4,9,13,20],consortium:17,constant:[26,27],constitu:17,constitut:13,constraint:13,consum:19,contac:10,contact:[6,17],contact_email:17,contact_nam:17,contact_orcid:17,contain:[2,6,7,9,10,11,13,18,23,27],content:[0,1,4,5,6,7,9,10,11,12,13,14,17,18,20,23,27],context:[4,13,19,20,27],contextu:[13,17,18],continent:18,continu:[1,6,13,22],contrari:11,contrast:17,contribut:[1,12],contributor:3,control:13,conv:16,conveni:4,convent:20,convers:16,convert:[6,11,17,22,23,27],cookbook:[4,6,9,10,11,16,17,18,19,20,22,23,27],cooordin:9,cooper:1,coordin:[1,9,17],copenhagen:17,copi:[6,9,10,11,15,16,17,19,23,27],copper:22,copyright:27,cornel:1,corongiu:17,corph:10,correct:18,correctli:18,correl:17,correspond:[9,27],corrupt:18,cost:[13,27],could:[13,22,27],council:1,count:[9,11],countri:[17,18],coupl:17,cover:4,covid:17,cp:27,cpcd:16,cpdd:10,cpz1:[2,7],cr:18,creat:[11,13,17,18,19,23,27],created_at:17,creation:13,creativ:6,creativecommon:[6,17],criteria:[17,19],critic:20,crossref:13,crosswalk:13,crystallograph:20,cs:6,cs_googlesheets_citation_data:19,cs_spreadsheet_data_import:18,cscppacgzoocgx:23,csv:[9,11,18,27],ctd:17,ctdbase:17,cuadro:[1,3,23],culinari:[4,18,19],curat:13,curr:7,current:[2,6,7,9,11,13,17,19,22,27],cv:10,cwzk3c:17,cyclic:13,cycloalkan:6,cyp1a1:7,cytochrom:7,d00485:10,d1373:[2,7],d1380:[2,7],d1:[2,7],d3:[1,20],d:[2,7,9,10,17,27],dai:[10,18],damien:[2,13],dan2097:22,daniel:22,data:[0,1,2,6,8,11,12,13,14,22,25],data_dictionari:27,databas:[13,17,18,22,27],datacit:13,datafairi:17,dataset:[4,13,22,26,27],date:[18,20,27],datum:13,davi:[2,13],daytim:10,db:17,dbn:17,dd:10,ddk9t9:17,de:18,deal:[18,19,22],death:7,decai:13,decim:27,declar:13,decongest:10,decongestantd:10,decongestantmaximum:10,decongestantnas:10,decongestantnon:10,decons:10,dedic:7,def:[6,27],defin:[6,13,27],definit:[13,27],degre:13,del:23,delet:23,delimit:18,demo:[5,20,21],demonstr:[4,9,15,25],depart:17,depend:[18,27],deposit:[0,7,27],depositor:7,deprecation_reason:17,deriv:[13,17,20],describ:[4,9,13,17,26,27],descript:[4,5,7,9,13,17,20,27],design:[0,1,4,7,13,17],desir:[4,9,13,27],detail:[8,9,11,17,19,20,27],detect:[6,17],determin:[9,27],develop:[0,4,7,9,13,22,23,27],dgidb:17,dialog:18,dichloromethan:22,dictat:18,dictionari:6,differ:[4,6,8,10,11,13,18,19,23],difficult:18,diffract:13,digit:[4,13,16,18,19,27],dilirank:17,dimension:7,dimetan:10,dimetapp:10,dip:17,diphenhydramin:10,diphenylphosphino:22,direct:[1,17],directli:[13,16,18,27],director:6,directori:27,disciplin:[1,17],disclaim:6,discover:[4,13],discoveri:[4,7,13],discuss:[18,20],diseas:17,disk:17,displai:[6,9,10,11,16,17,23],dissoci:[10,26,27],dissolv:10,distanc:17,distinguish:13,distribut:[13,17,27],divers:9,dk:17,dm:10,dmaximum:10,doc:[9,16],docstr:27,document:[5,7,8,9,13,16,17,18,19,27],doe:[6,13,17,19,23,27],doi:[2,6,7,9,10,11,13,16,17,19,22,23,27],domain:[1,4,13,17],don:[18,22],done:[21,27],donor:9,dorcol:10,dose:10,dot:17,doubl:18,down:[6,19],download:[9,11,18,23,27],downstream:1,dph:10,dr:7,draft:13,draw:[9,16],driven:13,drm:20,drop:10,dropbox:18,drowsi:10,drug:[7,10,17],drugbank:17,drugcentr:17,dsstox:17,dtxsid10889343:10,dtxsid80931146:10,dump:[17,23],dure:[13,18],dx:[10,13,18,27],dynam:[9,23,27],e217:[2,7],e5c86:17,e:[2,4,6,7,9,10,11,17,18,22,23,27],each:[6,7,9,13,14,17,18,19,23,27],easi:[9,18,19,20,22,27],easier:[18,19,27],easiest:27,easili:27,ebi:17,ec:[1,10],ecmdb:17,ed:[6,7,17],edit:27,editor:18,edu:17,educ:14,effici:[4,17,27],effort:[13,20,27],efidac:10,egbgwm:17,egon:17,einec:10,either:[13,23],el:17,element:[13,17,19,23,27],elixir:[4,20],els:22,emodnet:17,emphas:27,emphasi:20,empti:6,en:[6,16,17],enabl:[1,4,13,20,26,27],encapsul:[4,27],encod:[11,13],encourag:[6,27],end:[9,19,23,27],endpoint:[13,19,22,23],energi:27,engag:4,english:[17,18],enhanc:4,enough:[17,22],ensembl:[9,11],ensur:13,enter:[17,22,27],entiti:13,entrez:9,entri:[6,13,17,25],environ:4,environment:17,enzym:17,ep:10,epa:17,ephedrin:10,epsilon:27,epsilon_arrai:27,equalin:10,equat:10,equival:17,era:1,ernst:27,error:[9,11,22,23],es:6,escap:11,especi:[9,20,26],essenti:[13,27],et:[2,9],etc:[9,18,20,27],ethanol:23,ethyl:[10,22],ethylammonium:23,eu:14,eukaryot:17,europ:18,european:[10,17],evalu:17,evan:[2,7],even:[4,6,23],ever:26,everi:6,everyth:27,evolv:[0,1],exact:10,exactli:10,exampl:[4,6,7,9,10,11,13,15,16,17,18,19,20,23,27],excel:9,except:18,exchang:[4,13],execut:[6,15,27],executivedirector:6,exhaust:27,exhaustive_lic:17,exist:27,exp:27,expasi:17,expect:26,experi:27,experiment:[9,27],expert:20,expertis:27,expiri:17,explain:27,explan:[21,27],explor:[2,7,19],exponenti:27,express:[6,23],extend:[13,27],extens:[8,13,18,27],extent:13,extern:[4,17,20],extinct:27,extra:[18,19],extract:[0,6,7,13,27],extrem:18,eyjhbgcioijiuzi1nij9:17,eyjqdgkioii0yjvknzqymi1hotg3ltrlzwytyjqyyi1hn2u3yjc2mtm0zteilcjzdwiioii4nta5iiwic2nwijoidxnlciisimf1zci6bnvsbcwiawf0ijoxnza1ntkwmdgylcjlehaioje3mdu2nzy0odj9:17,f:[1,9,11,17,20,27],fa:6,facilit:13,fact:18,facto:18,factor:[7,17],fail:[11,22],fair:[2,3,12,13,14,15,18,19,22,25,26,27],fairer:20,fairsharing_lic:17,fairsharing_record:17,fairsharing_record_id:17,fairsharing_registri:17,fairspec:[2,13,27],fall:13,fals:[16,17],familiar:[6,7,9,16,17,18,19,23,27],faradai:27,faster:6,fastformula:11,fastident:11,fastsimilarity_2d:11,fastsimilarity_3d:11,fastsubstructur:11,fastsuperstructur:11,fatima:1,fda:17,fear:18,featur:18,feder:13,feed:18,feedback:[1,14],feel:14,fewer:11,fid:13,field:[13,19],fifti:18,figur:[10,18,22,27],file:[4,9,13,16,17,19,20,23],file_path:27,find:[7,13,18,22,23,27],findabl:[0,13,14,15,27],findal:23,firefox:19,first:[9,10,11,17,18,23,27],firsti:27,firstx:27,fission:17,five:9,fix:22,florida:1,flybas:17,focu:27,focus:[0,14,18,19],folder:13,follow:[7,8,9,11,19,23,27],forc:18,form:[11,13,22,23,27],formal:13,format:[0,4,6,9,10,11,13,16,19,20,22,23,26],formerli:27,formul:[1,9],formula:[9,10,20],forward:11,found:[6,8,9,13,23,26],foundat:[7,13],four:[9,18],free:[7,10,13,27],freeli:[13,27],freqent:10,from:[4,6,7,9,10,11,13,17,18,23,27],front:23,fs_pass:17,fs_user:17,full:[2,6,7,9,10,11,13,16,17,18,23,27],fulli:[15,20,27],fund:[1,14,17],funder:[13,27],futur:27,g:[4,6,9,17,18,22,23,27],galpseud:10,galsud:10,gatewai:9,gdhzqmfxvqiwaw:9,gencc:17,gene:[2,7,9,17],geneid:7,genenam:17,geneontolog:17,gener:[6,9,13,16,18,20,22,23,27],generalist:13,genom:17,geolog:17,get:[6,7,11,12,17,18,19,20,22,23,27],gh:[10,17],ghs_index:17,gindulyt:[2,7],github:[12,17,18,19,22,23,26],give:[9,18,20,22,27],given:[7,9,11,13,20],gkac956:[2,7],global:[1,17],gloriam:17,glossari:4,glue:27,glycan:17,glycolysi:7,glyconavi:17,glygen:17,go:[14,17,19],goal:[1,12],goldbook:6,goldifi:6,good:[4,10,18,20],googlesheet:9,got:20,gov:[7,9,10,11,17,23],gramen:17,grant:[1,17],grant_id:17,graph:[13,27],graphic:23,great:19,greedi:23,greek:22,green:17,grid:[16,27],gromac:17,group:[6,7,13,17],gsr:17,guid:[2,13,17],guidanc:[20,27],guidetopharmacolog:17,gunclkarsa:9,gutenberg:1,h1:[16,23],h2:[11,16,23],h4:16,h5:9,h:[9,11,16],ha:[0,6,7,13,17,18,19,22,27],had:27,hand:12,handl:[4,13,18],hanson:[2,13],happen:[4,20,27],harri:10,harvest:13,hash:27,have:[3,6,9,14,16,18,19,20,22,27],haz:17,hazard:17,hbondacceptorcoun:9,hbondacceptorcount:9,hbonddonorcount:9,hci:17,hcl:10,hclunit:10,he:[2,7,22],head:[17,27],headach:10,header:[11,14,17,18],health:[1,10,17],hear:14,heavi:9,heavyatomcount:[9,11],help:[7,9,17,27],henc:18,henri:[2,13],here:[4,6,7,8,9,13,17,18,19,23,27],herein:13,herr:1,hesiglob:17,hetero:6,heterogen:13,hexahydr:22,hgnc:17,hi:22,high:[4,7,17,27],higher:11,highlight:[20,21],histaf:10,histor:13,histori:13,hit:[7,10,17],hja:[2,13],hmdb:17,hms1920n04:10,hoesel:17,hold:[19,27],homepag:[9,17,22],hope:14,horizon:1,hospit:17,host:[1,11,17,27],hour:10,hous:17,how:[1,4,6,7,9,13,14,16,17,18,19,20,23,27],howev:[11,13,17,18,22,27],hpa:17,hsa:7,hsdb:17,htm:17,html:[6,7,13,16,17,18,19],http:[2,6,7,9,10,11,13,16,17,18,19,22,23,26,27],hugo:17,human:[7,9,13,15,17,21,22,23,27],hundr:[7,18],hycofenix:10,hydrat:22,hydrochlorid:10,hydrogen:[9,10],i03289:6,i:[4,6,7,10,11,17,20,23],ian:[2,13],iaozjiptcawirg:16,ib:10,icsc:17,id:[6,7,9,17,27],idea:[12,14,27],ideal:13,ident:[7,13],identif:[4,17],identifi:[0,4,7,9,13,16,17,18,19,20,22,23,27],identity_typ:11,idrblab:17,ifcc001:22,ifcc:[0,22],ignor:27,ilo:17,imag:[6,9,10,11,13,16,17,22,27],image_s:[9,10,11],imagin:13,img:[6,17],implement:[1,9,20],implicit:13,importjson:19,improv:[4,20,23,27],inchi:[8,9,13,20,22,23,27],inchi_output:16,inchikei:[9,16,22],inchikey_output:16,includ:[0,4,5,6,7,9,10,11,13,14,15,16,17,20,21,22,23,27],increas:1,indent:[17,23,27],index:[6,7,16,17,27],indic:21,indirectli:13,indispens:22,individu:[6,7,27],induc:[7,17],induct:13,industri:17,inep:27,infil:16,info:17,inform:[1,2,7,9,11,13,14,17,19,20,22,23,27],informat:[1,17],ingest:4,ingredi:[10,20],inherit:17,inhibit:10,inhibitor:7,initi:[1,20],injuri:17,inlin:6,inoh:17,input:[8,9,10,13,22],insid:27,insight:26,instal:23,instanc:[18,19],instead:23,institut:[1,13,17,27],instruct:[7,17,22,27],instrument:[13,18,20,27],intact:17,integ:17,integr:[13,17,27],intend:[1,14,27],interact:[6,7,9,10,11,14,15,16,17,23,27],interest:[0,6],interfac:[6,8,9,17,18,22,23,27],intern:[0,1,6,13,14,16,17],interoper:[0,13,14,15,20,27],interpret:[13,18,22,23,27],interpro:17,intrins:13,introduc:20,introduct:9,introductori:[6,17,27],involv:[13,23],io:[11,16,17,18,19],iochem:17,ion:[17,22,23],ionic:23,ioniz:17,iptei:17,ipynb:27,ipython:[9,10,11,23,27],iq:1,ir:[13,17],irbbarcelona:17,is_cur:17,is_lead:17,is_super_cur:17,isn:18,isoclor:10,isoephedrin:10,isol:27,isom:6,isomer:[6,9,11],isomeria:6,isomeria_ci:6,isomericsmil:[9,10,11],isotop:[11,17],isotopom:7,issu:[11,18,20,22],item:[6,11,13],iter:6,its:[9,13,17,19,22,23,27],ium:23,iupac:[2,3,4,13,14,16,17,18,19,20,23,26,27],iuphar:17,izomeri:6,j:[2,7,9,13,17,27],java:23,javascript:[6,18],jax:17,jcamp:[13,18,27],jcamp_read:27,jdx:[18,27],jeannerat:[2,13],jeffrei:[2,13],jia:[2,7],jian:[2,7],jie:[2,7],jmb:[2,7],johann:1,john:1,join:[4,9,23],jolliff:1,jordi:[1,3,23],jorlugaqui:6,journal:[2,7,13,17,19,27],jp:17,json:[4,9,13,17,18,22,23],jsondata:[6,23],jsonview:19,jupyt:[6,9,10,11,15,16,17,23],just:[13,18,19],juypter:14,jwt:17,k:17,kb:6,kcc:[2,7],kch:[2,7],keep:27,kegg2:17,kegg:17,kei:[11,13,27],ken:1,kept:18,keyword:27,khpcprhqvvszah:9,kim21:[2,7],kim:[1,2,3,7,9,10,11],kind:[9,17],kitchen:20,knapsack:17,knapsackfamili:17,knight:[1,3],know:[6,10,17,18,19,21],knowledg:[17,20],knowledgebas:[4,20],known:[1,27],koidmi:17,kroenlein:1,kruve:17,kruvelab:17,ku:17,kxnxzcpbsa:10,l:[10,27],lab:[17,18],label:[17,27],laboratori:13,lambda_max:27,lambert:27,lancashir:[2,13],land:13,lang:[2,13,17],langaug:22,languag:[4,17,18,20,22,23,27],larg:[9,17,18,26],larger:[13,23],largest:27,last:[18,23],lastupd:6,lastx:27,later:[4,6],latest:16,latin:18,launch:[1,18,27],law:27,layer:[11,23],lead:1,leader:10,leah:1,learn:[6,9,10,11,14,16,17,18,19,22,23,27],least:17,left:[13,18],legacy_id:17,legitim:22,len:[6,11],length:27,leonid:[2,7],less:18,let:[18,27],letter:22,level:[4,13,18,27],leverag:27,lf:18,li:[1,2,7],liber:27,librari:[17,27],librarian:0,licence_link:17,licens:[6,9,10,11,13,16,17,18,19,20,22,23,27],life:17,lifecycl:13,light:27,lightweight:18,like:[3,7,9,13,17,18,22,23],limit:9,line:[7,9,11,13,17,23,27],linear:13,link:[4,6,13,17,18,20,27],linked_record:17,linkedin:17,linking_record:17,linux:18,lipid:17,lipidmap:17,liquid:10,list:[6,9,13,17,27],list_of_http_header_field:17,literatur:19,live:1,liver:17,llull:1,load:[6,16,19,27],locat:[13,27],log:[11,27],log_epsilon:27,logarithm:27,loghdr:17,logic:[13,27],login:[12,17],longtitl:6,look:[6,17],loop:[6,16,17],lossi:17,lot:[6,17,19],lotu:17,love:14,low:22,lower:12,lowest:4,ltkb:17,lu:17,luck:22,lww6a1:17,m0:16,m1:[9,10,16],m:[1,2,13,16,17],maastricht:17,maastrichtunivers:17,mac:18,machin:[1,4,9,13,14,15,20,21,23],maco:18,made:[3,6,9,10,11,13,16,17,18,19,20,22,23,27],magnesium:22,mai:[9,13,17,18,26,27],main:19,main_pag:17,maintain:[13,17,27],mainten:27,mainz:1,major:27,make:[4,6,18,19,20,26,27],man:17,manag:[2,13,15,20,27],mandatori:27,mani:[4,7,9,13,14,17,18,19,22],manipul:[20,21,27],manner43:13,manual:[13,17],map:[13,17,27],marin:17,marinespeci:17,mark:[2,10,13],markdown:[4,18,19,27],markerdb:17,markup:[6,17,18,22,23],mart:10,mass:17,massachusett:1,match:[6,10,13,20,23],materi:[0,4,5,9,10,13,17,20,21,27],mathemat:27,matplotlib:27,matrix:27,max:27,maxi:27,maxim:9,maximum:[10,27],maxx:27,mbi:17,mc:17,mcewen:1,mcf:7,mct09a:17,mcw:17,meacham:17,mean:[4,9,13,17,18,20,23],meaning:13,measur:[1,27],media:13,medic:[10,17],medicin:[7,17],medium:6,member:4,membran:17,memori:27,men230:27,menashi:27,mendelian:17,menu:18,mesh:17,messag:[9,11,17,23],metabol:17,metabolit:17,metabolom:17,metadata:[0,4,13,17,18,19,20,27],metal:17,metecc:17,methanol:10,method:[1,4,11,17,23],methoxynaphthalen:10,methyl:23,methylamino:10,methylpyrimidin:23,mg:10,mgi:17,mi:10,micad:17,michigan:7,microsoft:9,might:[13,14,17,18,20,21,22,26],mime:11,mina:17,miner:17,mini:27,minimum:[4,27],minnesota:17,mint:19,minx:27,misinterpret:18,misspel:22,mixtur:[10,22],ml:10,mls001304069:10,model:[13,17,20],model_and_format:17,modifi:27,modul:27,modular:27,mol:[13,16,27],molar:27,molecul:[9,11,17,23],molecular:[2,6,7,13,17,23],molecularformula:[9,10,11],molecularweight:[9,10],molform:27,molfromsmil:16,moli:17,molmedb:17,molsperrow:16,molstogridimag:16,moltoinchi:16,moltoinchikei:16,monograph:10,more:[4,9,12,13,18,20,23,26],most:[9,13,17,18,20],motif:4,motrin:10,mous:[7,17],mp:27,ms:[13,16,18],much:[6,19],mucinex:10,multi:17,multipl:[4,7,9,11,13,18,23,25,27],multipli:17,mundai:[1,3,9,27],must:[13,17,27],mustafa:1,my_smil:16,mycid:[10,11],myfe:10,mysql:18,n1:11,n1c:11,n1cc2c:11,n2:11,n:[2,9,10,11,13,16,23],name:[8,9,13,17,20,22,23,27],name_typ:10,naproxen:10,nar:[2,7],nasal:10,nation:[1,17],nativ:[13,23,27],natur:17,naturalproduct:17,navig:27,nbk5330:17,nc:[9,11,16],ncbi:[7,9,10,11,17],nci:[17,23],ncit:17,ncitbrows:17,ncollect:27,ndfi4chem:20,necessari:27,necessit:13,necrosi:7,need:[11,13,18,19,20,23,27],neg:22,neighbor:10,nequim:17,net:17,netherland:17,network:[17,23],never:26,newlin:[9,16,18],nexaf:10,next:[11,16,18,27],nextmov:17,nextmovesoftwar:17,nextprot:17,nf:17,nfdi4chem:[4,17,20],niaid:17,nice:[17,23],nicer:23,nicola:[1,3],night:10,nih:[7,9,10,11,17,23],niosh:17,nist:[17,27],nite:17,nitrat:23,nl:17,nlm:[7,9,10,11,17],nm:[17,27],nmr:13,nn:9,no3:23,noaa:17,noinspect:27,nomenclatur:[1,17],non:[9,10,27],none:[6,17],normal:[4,6,20,23],north:1,notat:[6,9,11,17,18,20],note:[6,9,10,11,13,17,23],notebook:[6,9,10,11,14,15,16,17,18,19,23],notepad:18,noteworthi:9,novaf:10,novic:[7,27],now:[19,26,27],np:27,npatla:17,npf403:17,npg:17,npoint:27,ns00079374:10,nsc106567:10,nsc33634:10,nsc759616:10,nsc:10,nuanc:20,nucleic:[2,7,17],number:[6,13,17,18,27],numer:[18,27],numpi:27,o04281:6,o1:11,o2:9,o3:9,o:[9,10,11,16,23],ob:16,obconvers:16,obj:6,object:[6,11,13,14,18,19],obmol:16,obophenotyp:17,obtain:16,obviou:[13,27],oc1:[10,11],occup:17,occurr:17,ocean:17,oet:7,off:10,offici:27,often:[10,27],ol:10,olefin:6,omim:17,onc:[6,27],one:[4,6,7,9,11,13,17,18,23,27],onedr:18,onli:[9,11,13,18,23,27],onlin:[5,6,7,17,21],ontolog:[4,7,17],op:18,open:[9,13,14,17,18,27],openbabel:16,opentarget:17,oper:[9,13,18,23,27],opposit:6,optic:27,option:[9,11,18,19,23],orang:[10,17],orcid:13,order:[4,9,13,17,18,23],org:[2,6,7,13,16,17,19,22,23,27],organ:[4,7,13,17,18,23,27],organisation_id:17,orient:27,origin:[13,18,27],ornex:10,osrd:27,other:[0,4,5,7,9,10,13,15,17,18,19,20,22,27],otherwis:26,otrinol:10,our:[12,13,14,17],out:[6,10,13,17,18,20,23],outcom:[6,9,10,11,16,17,18,19,23,27],outlin:13,output:[1,9,11,13,19,22,23,27],over:[6,17,19],overal:[12,13,22],overview:20,own:[13,17,27],owner:27,ownership:13,p00184:7,p1654:10,p450:7,p:[23,27],pac199668122193:6,pac:[2,6,13,19],pack:11,packag:17,page:[2,6,7,9,13,14,17,18,20,27],pair:[13,27],panther:17,pantherdb:17,paper:[7,13,17,19,23,27],paradigm:14,paramet:[9,11,13,27],parenthes:27,pars:17,part:[8,13,14,19,22,23],partial:[10,19],particular:[4,7,9,20],particularli:18,password:17,patent:7,path:[6,11,18,19,23,27],pathbank:17,pathogen:17,pathwai:[2,7,17],pattern:23,paul:[2,7],pawli:1,pdb:17,pdf:6,peak:13,pediacar:10,pentahydr:22,peopl:[10,13,20,27],peptid:17,per:[9,17],perform:[17,27],perhap:11,period:[17,18],persist:13,person:13,perspect:19,pfam:17,pharm:17,pharmaceut:10,pharmaci:10,pharmacolog:17,pharmacopeia:10,pharmacopoeia:10,pharmakon1600:10,pharmgkb:17,pharo:17,phd:22,phenyl:10,phenylpropan:10,php:17,physic:[13,17,27],pick:[17,18],picnic:10,pid:[4,13],piec:[18,27],pilot:17,pistoia:17,pistoiaalli:17,pka:26,pkb:26,place:13,plai:[13,19,27],plain:[6,27],plan:13,plane:6,plant:17,plantcyc:17,plantreactom:17,platform:[4,27],pleas:[6,9,12,17],plot:[18,27],plt:27,plugin:19,pm:[10,17],pmc8363119:7,pmcid:7,pmid:7,png:[6,9,10,11,13,16,22,23,27],point:[4,18,27],pointer:18,polar:9,polarimetri:13,polici:[1,9,17],pombas:17,popular:[7,9,18],portabl:[17,23],portal:17,portion:13,posit:6,possibl:[3,4,9,10,11,13],post:[11,17],potenti:13,power:[7,9],practic:[1,4,9,12,13,14,18,20],pre:27,precis:[13,17],prefer:13,prepar:[0,4,25,27],present:[0,4,6,7,18],preserv:[13,18,27],press:27,pressur:[10,17],preval:18,primari:13,primarili:13,principl:[0,1,2,4,13,20,27],print:[6,9,10,11,16,17,23,27],prioriti:27,probe:[13,17],problem:27,procedur:27,process:[4,13,14,17,18,20,27],proconsortium:17,produc:[17,27],product:[10,17],profession:[13,20],profile_typ:17,program:[6,8,9,17,18,22,23,27],programm:27,programmat:[4,9,20],programmt:17,progress:27,project:[4,12,13,14,17,20,27],prolog:9,propan:23,propano:10,propanol:10,proper:27,properti:[10,11,13,17,20],proport:27,proprietari:27,protein:[2,7,9,17],proteinatla:17,protoc:7,protocol:[2,4,5,7,13,20],proven:[4,13,17,20,27],provid:[0,4,5,6,7,9,10,11,12,13,14,16,17,19,20,23,26,27],proxim:17,pseudo:10,pseudoephedrin:10,pseudophedrin:10,psi:10,pt:6,pubchem:[2,16,18,22],pubchemrdf:9,publish:[17,27],pubm:7,pubmed_id:17,pug:[7,17],pugrest:11,pugrest_input:9,pugrest_oper:9,pugrest_output:9,pugrest_prolog:9,pugrest_url:9,pull:19,puls:13,pure:[0,1,2,6,13,14],purpos:[13,27],put:[18,19,23],pybel:16,pypi:[23,27],pyplot:27,pyprotectedmemb:27,pyshadowingnam:27,python:[4,10,11,14,15,16],q27108108:10,q:[17,23],qingliang:[2,7],qualiti:[4,17],quantit:17,quantiti:13,queri:[4,7,8,18,20,22],queryabl:13,questionnair:12,qui:17,quickli:[22,27],quit:13,quot:[17,18,27],qut5xvq:17,qwrguyrksa:16,qyr:10,r7kwy7:17,r:[4,7,10,20,27],ra:27,rai:13,ramon:1,rang:4,rank:17,rapid:27,rat:17,rather:[6,18,23,27],raw:[6,13,17,20,27],rawtitl:6,rcsb:17,rda:[1,13],rdchem:16,re:[6,9,12,13,23],reach:19,reaction:17,reactom:[7,17],read:[6,9,17,18,23],readabl:[1,4,9,13,15,20,21,27],reader:[11,27],readi:[13,15,17,27],readm:27,readstr:16,readthedoc:16,real:10,realiz:[13,22],realli:[6,22],reanalysi:27,reason:[11,18],receiv:18,recent:[13,18],receptor:17,recip:[4,5,6,9,10,11,15,16,17,20,21,23,26,27],recogn:[9,13,18,23],recommend:[6,27],record:[7,9,10,11,13,17],record_typ:[9,17],redistribut:13,reduc:[17,27],ref:27,refer:[0,4,6,10,13,16,17,20,23,27],referenc:[2,13],referencedin:6,reflect:13,refresh:18,regex:[6,23],regist:[13,17],registr:[13,17,19],registri:[17,18,27],regular:[6,23],regularli:6,rel:[6,20,22],relat:[1,7,9,10,13,15,17,20],relationship:13,releas:[6,9,10,11,16,17,23,27],relev:[0,4,7],reliabl:5,reliefmaximum:10,reluct:18,remot:17,remov:[6,9,10,16,18,23],remove_html_tag:6,repeat:4,replac:[6,27],report:[14,17,18,20],repositori:[4,5,9,13,17,22,23,27],repres:[11,13,18,23,27],represent:[4,7,9,13,17,20],republish:13,reput:17,reqdata:[6,23],reqest:9,reqimg:23,request:[6,7,8,10,11,22,23],requir:[23,27],rerun:[6,23],res2d:9,res3d:9,research:[0,1,2,5,7,13,14,17,18,19,21,26,27],reserv:27,resolut:13,resolv:[13,23],resourc:[0,1,2,4,7,9,13,14,17,19,20,22],respect:7,respons:17,response_typ:17,rest:[7,17],result:[7,9,11,17,18,20,27],retriev:[5,17,18,22,23],reus:[1,4,6,9,10,11,13,16,17,18,19,20,22,23,25,27],reusabl:[0,4,13,14,15,27],reuser:[4,13],review:[5,6,9,10,11,12,16,17,18,19,20,22,23,27],rgd:17,rhea:17,rhinalair:10,rich:13,right:[18,27],rigid:4,ripe:4,rmd:27,robert:[2,13],role:[13,17],ror:13,round:17,rout:9,routin:[17,27],row:[11,17,18],royal:17,rruff:17,rs:10,rstrip:16,rugbi:10,rugbynas:10,rule:[18,22],run:[14,18,23],rwd:17,rwth:1,rzepa:[2,13],s001620:17,s05983:6,s1:[9,16],s900006580:10,s:[2,6,7,9,10,11,13,16,17,18,19,20,23,27],sa:[6,17],saccharomyc:[7,17],safe:17,safeti:[17,20],safework:17,safeworkaustralia:17,sai:9,salicycl:27,salicyl:27,salli:27,salt:23,sam:3,same:[6,11,13,18,19],same_connect:11,same_isotop:11,same_stereo:11,same_stereo_isotop:11,sampl:[8,9,13,20,27],sample_data:27,sampler:[6,9,10,11,16,17,23,27],samuel:[1,9,27],san:1,sandbox:27,save:[9,18,27],saved_st:17,savefig:27,saw:6,scale:[0,4,17,20,23],scalfani:[1,3,16],scenario:[6,9,10,11,16,21,23],schema:[4,13,18,19],schembl33285:10,school:[4,18,19],scienc:[0,1,4,17,20,21,22,27],scientif:[2,17,27],scientist:0,scope:19,score:7,scratch:27,screen:27,scripp:17,script:[9,18,19,22,27],scrollabl:17,sdata:2,sdf:[9,13],se:17,search:[5,7,9,13,18,22,23],searchabl:17,searchcod:6,searchterm:[6,17],searchurl:17,second:9,secondari:10,secretari:27,section:[4,5,9,15,17,20,21,25,27],see:[1,6,9,12,14,17,18,19,22,23,26,27],seem:22,seen:27,segment:11,select:[13,18],semant:[20,27],semanticscholar:17,semi:13,semprex:10,send:23,sens:[10,14],sent:9,separ:[9,11,13,18,27],sequenc:[4,13,17,23],seri:4,serial:13,serv:[13,18],server:[6,18,23],servic:[7,9,13,17,18,20,21],session:16,set:[4,6,13,16,17,18,20,26,27],setoutformat:16,sever:[7,9,17],sgd:17,share:[1,4,12,13,20],sharealik:6,shift:[13,27],shoemak:[2,7],shop:27,should:[4,6,9,11,13,14,16,17,18,19,20,21,23,27],show:[6,9,13,16,17,18,27],shown:[9,10],sid:7,side:6,sigma:10,sign:10,sign_in:17,signup:17,similar:[7,27],simon:[1,27],simpl:[18,22,27],simpli:[18,27],simplic:11,simplier:26,simplifi:[9,13],sinc:22,sine:10,singl:[9,13,22,27],sinu:10,sinuf:10,siqian:[2,7],site:[1,14,17,22],situat:[18,22],six:18,size:[9,17,19],sjc:4,sk:6,skill:[6,9,10,11,14,16,17,18,19,23,27],slash:11,sleep:[9,10,11],small:[9,18],smi:[16,22],smile:[8,9,13,22,23,27],smiles_list:16,smooth:12,smr000718787:10,snfg:17,so:[6,17,18,19,27],soap:9,soc:27,societi:17,sodium:10,softwar:[17,18,27],solut:[16,27],solv:27,solvat:22,solvent:[17,27],some:[7,9,11,13,14,18,20,27],someon:23,someth:4,sonja:1,sort:19,sourc:[4,6,7,13,27],sourcet:17,southampton:1,southan:17,sp:27,space:[9,17,18],span:27,sparql:18,speak:18,spec:[13,20],speci:[17,27],special:[11,13],specialist:13,specif:[2,4,7,9,13,15,18,25,27],specifi:[9,13,27],spectral:[13,27],spectromet:27,spectrometri:17,spectrophotomet:27,spectrophotometr:27,spectroscop:[2,13,27],spectroscopi:13,spectrum1500516:10,spectrum:[13,18,27],speed:9,split:[10,11,13],spread:19,spreadsheet:[9,20,27],squib:27,src:17,srchdr:17,stage:[4,20,25],stand:9,standard:[1,4,7,10,11,13,14,17,18,20,22,23,27],start:[23,26,27],state:[7,9,10,13,27],statement:9,statu:[6,11,17,23],stdinchi:[22,23],stdinchikei:[22,23],step:[4,7,9,18],stereochemistri:[6,11],stereoisom:7,stereoisomer:6,stewardship:2,still:18,stockholm:17,stop:[18,23,27],storag:27,store:[7,9,13,17,18,27],str:6,straightforward:9,strategi:1,strength:10,string:[6,8,9,10,13,16,18,19,22,23],stringifi:18,stringio:11,strip:[6,9,10,11],structur:[4,6,7,11,13,17,18,19,20,22],stuart:[1,2,3,6,13,16,17,18,19,22,23],student:[20,22],studi:27,stuff:20,stylesheet:18,sub:6,subdirectori:19,subject:17,sublay:11,sublim:18,submit:7,subsequ:26,subset:9,substanc:[7,13,17,22],substitut:27,substructur:7,success:[17,23],sudaf:10,sudafednas:10,sudogest:10,sudomyl:10,suggest:[12,14],suit:27,suitabl:27,sulfat:22,summari:[7,9,27],sun:10,sunghwan:[1,2,3,7,9,10,11],superscript:22,suphedrin:10,suphedrine12:10,supplement:27,supplementari:27,support:[0,1,7,9,12,14,20,22,27],support_link:17,sure:[18,27],surechembl:17,surfac:9,surridg:17,surround:[6,18],suscept:18,svg:[16,17,22,23],sweden:17,swedish:17,swiss:17,symbol:[13,17,27],symptom:10,synonym:10,syntax:[8,11,20,27],system:[13,17,18,27],systemat:[4,13,23],systematicnam:23,t10:16,t14:16,t16:9,t3db:17,t8:16,t:[11,18,22,27],tab:18,tabl:[13,17,18,27],tabular:27,tag:[6,18],take:[13,14,19,27],taken:4,talk:6,tangibl:20,target:[2,4,7,10,17],task:[4,7,9,13,15,25,27],taxon:7,taxonomi:[2,7,17],teach:22,technic:18,techniqu:17,technolog:1,teeter:10,temperatur:[13,17,20],temporarili:9,ten:9,term:[0,4,7,13,17,18],terminolog:[1,6,13,20],termvers:6,test:[7,20,27],texa:1,text:[6,7,9,10,11,13,18,23,27],textedit:18,textmat:18,textual:[6,13,27],than:[6,9,11,13,18,23,26,27],thank:3,thebiogrid:17,thegencc:17,thei:[6,10,13,17,18,20,22,27],them:[4,6,12,14,17,18,22,23,27],themselv:13,therapeut:17,therefor:[4,9,19,27],thermophys:17,thesauru:17,theta:10,thi:[1,2,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,26,27],thiazol:23,thiessen:[2,7],thing:[4,20,27],think:[18,19],third_parti:17,thirti:18,those:[12,13,18],though:[6,18],thought:[14,27],thousand:18,three:[7,10,13],threshold:11,throttl:9,through:[0,1,2,7,14,15,16,18,19,27],throughoout:19,throughout:[13,20],throughput:7,thu:[13,22],tiejun:[2,7],tighter:11,time:[6,9,10,11,17,18,19,22,23,27],tin:22,tip:12,tipl:27,titl:[6,14,17,27],tn:10,tnf:7,togeth:[13,27],too:19,tool:[7,12,18,20,22,23],toolkit:27,top:27,topcar:10,topic:[6,9,10,11,16,17,18,19,20,23,27],topolog:9,total:23,toxic:17,toxicogenom:17,toxin:17,toxnet:17,tpsa:9,track:27,train:0,trajectori:17,tran:[6,11,27],trans_isomer:6,trans_izomeri:6,transfer:[7,9,13,18],transform:[4,18],translat:13,trcbd2:17,treat:9,tree:18,tri:14,triacin:10,trichloro:22,trick:17,trilitron:10,triph:10,trust:17,tsgmte:27,tsv:18,ttd:17,ttn:17,tumor:7,tussaph:10,tutori:[5,9,14,18,19,21],twelv:19,two:[7,9,10,11,18,27],txt:[9,10,11,18,27],tylenol:10,type:[4,5,6,13,16,17,19,27],typic:[6,13,17,23,27],u:27,ua:17,ucla:17,ufmg:17,uhfffaoysa:[9,23],uk:[6,17,22,23],umbrella:27,unabl:11,unambigu:17,uncompress:27,undefin:17,under:[1,6,9,10,11,13,16,17,18,19,22,23,27],understand:[1,4,6,9,10,16,17,18,19,23,27],underwai:13,unencrypt:27,unfair:20,uni:17,unicam:27,unicarbkb:17,unichem:22,unicod:18,unig:17,unii:10,union:[0,1,6,14],uniphednas:10,uniprot:17,uniqu:[7,13,20,27],unit:[10,17,20,27],univers:[1,17],universitat:1,unix:17,until:[19,23],up:[6,9,16,18,20,22,27],updat:[2,6,7,17,18,22,27],updated_at:17,upgrad:20,upon:18,url:[2,6,7,8,11,13,17,19,22,23,27],url_for_logo:17,us:[1,4,7,8,9,12,13,17,18,19,20,21,22],usabl:26,usag:[9,17,19,22],usan:10,user:[6,7,9,13,14,17,18,20,22,27],user_defined_tag:17,usernam:17,usesvg:16,usethelibrari:16,usp:10,usual:[13,17],utf:18,util:9,uvcb:17,uvvis_metadata_fig:27,v3:16,valenc:20,valid:[0,18,20,22,27],valu:[6,9,13,17,18,20,23,27],van:17,vandf:10,vari:18,variabl:[6,18,23],varieti:13,variou:[5,9,13],ve:20,vector:[17,23],vendor:27,veri:[7,10,18,19,22,27],vernacular:4,version:[6,27],vet:17,veupathdb:17,veuzhwnksa:9,via:[6,13,17,18,22,23,27],vienna:17,view:[2,6,7,9,23],vin:3,vincent:[1,16],violat:9,virut:27,visibl:13,visual:[9,27],visualis:27,vocabulari:[13,17],volatil:17,voltammetri:13,volum:[9,27],w3id:22,w4tncg:17,w:[9,10],wa:[1,13,22],wai:[4,9,11,13,14,17,18,19,20,23,27],walker:17,walph:10,want:[6,17,18,22,23],warn:11,watch:20,watched_record:17,water:[10,17,22],wavelength:27,wcms_113134:17,we:[3,6,9,10,11,13,14,16,17,19,23,27],web:[7,9,13,18,21,23],webbook:[17,27],webpag:7,websit:[0,17,18,22,23,27],weight:9,weird:18,welcom:[1,14],well:[9,13,27],were:[13,17],wfchemcookbook:[18,19],what:[4,6,9,10,14,19,20,21],whatev:13,when:[9,10,13,14,17,18,20,22,27],where:[4,6,13,17,18,21,22,27],whether:9,which:[6,7,9,10,13,17,18,27],who:[10,12,17,27],whole:[19,27],whose:[10,13],why:18,widera:1,wiki:[6,17],wikidata:[17,18],wikipedia:[6,17],wil16:[2,14],wilkinson:2,willighagen:17,window:18,within:[1,13,18,22,27],without:[18,20,27],wln:10,won:[18,27],word:[10,13],work:[1,4,11,14,17,19,20,22,23,27],workflow:[1,4,15,20],workspac:4,world:[1,10,17],worldfair:[1,14,20],worm:17,wormbas:17,wors:18,worth:9,would:[3,4,14,20,26],wqtfkv:17,write:[6,9,17,23,27],writestr:16,written:[17,18,23,27],www3:17,www:[7,16,17,27],x:[10,13,27],xdr:17,xenbas:17,xfactor:27,xhtml:18,xlabel:27,xlogp:9,xml:[6,9,13,18,22,23,27],xpath:18,xqueri:18,xslt:18,xtc:17,xunit:27,xxx:18,xy:27,xypoint:27,y1:10,y:27,ydt_wdh_mrd:17,ye:1,year:17,year_creat:17,yeast:[7,17],yeastgenom:17,yfactor:27,yl:[10,23],ylabel:27,ymdb:17,you:[4,6,9,10,11,14,16,17,19,20,22,23,27],your:[4,12,17,18,19,20],yourself:[18,27],yu:[2,7],yunit:27,z:[11,27],zaslavski:[2,7],zebrafish:17,zephrex:10,zfin:17,zh:6,zhang:[2,7],zip:13,zyrtec:10},titles:["About the IUPAC FAIR Chemistry Cookbook","About the IUPAC FAIR Chemistry Cookbook Project","Bibliography","Contributions to the Cookbook","The Joy of Cooking (FAIR data)","Sources of FAIR Chemical Data","Accessing the IUPAC Gold Book API in Python","Data Repository: PubChem","PubChem PUG-REST API","Accessing PubChem through PUG-REST - Part I","Accessing PubChem through PUG-REST: Part II","Accessing PubChem through PUG-REST: Part III","Feedback on the Cookbook","Glossary","Using the Cookbook","Manipulating Data within a Digital Environment","Computing InChIs","Finding a Findable Dataset","Importing Chemical Data into a Spreadsheet","Importing JSON Citation Data from an API into Google Sheets","FAIR Techniques for Chemical Data","Tools for working with FAIR Chemical Data","OPSIN: Open Parser for Systematic IUPAC Nomenclature","Using the OPSIN API in Python","How to use the Cookbook","Use Cases &amp; Workflows","Reuse of Curated Chemical Data","Structured UV/Vis (meta)data for small molecule characterisation"],titleterms:{"1":[6,9,10,11,16,17,18,19,23,27],"2":[6,9,10,11,16,17,18,23,27],"3":[6,9,11,16,17,18,23,27],"4":[6,9,16,23,27],"5":[6,11,23,27],"6":6,"7":11,"case":25,"float":27,"function":[6,17,27],"import":[6,9,16,18,19,23],"try":[6,23],The:[4,27],about:[0,1,23],access:[6,9,10,11,19],add:6,an:[11,19],anaconda:27,api:[6,8,9,17,19,23],ar:18,audienc:27,authent:17,babel:16,basic:9,bibliographi:2,book:6,calcul:16,call:23,charact:18,characteris:27,chemic:[5,9,10,18,20,21,26],chemistri:[0,1],citat:19,code:[6,9,27],comment:27,comput:[9,16,27],construct:9,contribut:[3,14],contributor:1,cook:4,cookbook:[0,1,3,12,14,24],creat:16,crossref:19,curat:[17,26],d:11,data:[4,5,7,9,10,15,17,18,19,20,21,23,26,27],dataset:17,definit:6,dictionari:27,digit:15,doc:27,download:6,effort:17,encod:18,end:18,environ:[15,27],excel:18,exemplar:27,extract:23,fair:[0,1,4,5,17,20,21],fairshar:17,feedback:12,file:[6,18,27],find:17,findabl:17,format:[17,18,27],formula:[11,23],from:[16,19],get:[9,10],given:10,glossari:[13,27],gold:6,googl:[18,19],have:17,hierarchi:27,how:24,i:9,ident:11,ii:10,iii:11,imag:23,inchi:[11,16],input:11,instal:27,its:6,iupac:[0,1,6,22],joi:4,json:[6,19],jupyt:27,line:18,list:16,load:17,make:17,manipul:15,meta:27,method:27,microsoft:18,modul:16,molecul:[16,27],molecular:[9,11,16],name:10,need:[6,9],nomenclatur:22,notebook:27,object:[16,27],open:[16,22],opsin:[22,23],other:[6,23],output:17,packag:[6,9,23,27],parser:22,part:[9,10,11],perform:11,present:17,project:1,properti:9,pubchem:[7,8,9,10,11,17],pug:[8,9,10,11],python:[6,9,17,23,27],queri:[11,23],rdkit:16,recip:14,refer:7,report:27,repositori:7,request:[9,17],rest:[8,9,10,11],retriev:[6,9],reus:26,run:[9,27],scenario:17,search:[6,11,17],share:17,sheet:[18,19],similar:11,small:27,smile:[11,16],sourc:[5,17],spreadsheet:18,step:[6,17,23],string:[11,27],structur:[9,10,27],substanc:23,substructur:11,summari:[18,19],superstructur:11,syntax:9,systemat:22,target:27,techniqu:20,term:[6,27],theme:4,thi:9,through:[9,10,11],tool:[21,27],tutori:7,type:18,url:9,us:[6,10,11,14,16,23,24,25,27],uv:27,variabl:27,vi:27,virtual:27,what:[7,18,27],within:15,wordfair:1,work:[18,21],workflow:25,you:18,your:27}})
\ No newline at end of file
+Search.setIndex({docnames:["about_cookbook","about_project","bibliography","contributions","cooking","data_sources","datasources/goldbook_api","datasources/pubchem","datasources/pubchem_pugrest","datasources/pubchem_pugrest1","datasources/pubchem_pugrest2","datasources/pubchem_pugrest3","feedback","glossary","intro","manipulations","manipulations/computing_inchis","manipulations/dataset_search","manipulations/excel_import","manipulations/gsheets_citations","techniques","tools","tools/opsin_api","tools/opsin_api_jn","use_cookbook","usecases","usecases/iupac_pkadata","usecases/uvvis_metadata"],envversion:{"sphinx.domains.c":2,"sphinx.domains.changeset":1,"sphinx.domains.citation":1,"sphinx.domains.cpp":5,"sphinx.domains.index":1,"sphinx.domains.javascript":2,"sphinx.domains.math":2,"sphinx.domains.python":3,"sphinx.domains.rst":2,"sphinx.domains.std":2,"sphinx.ext.intersphinx":1,"sphinxcontrib.bibtex":9,sphinx:56},filenames:["about_cookbook.md","about_project.md","bibliography.md","contributions.md","cooking.md","data_sources.md","datasources/goldbook_api.ipynb","datasources/pubchem.md","datasources/pubchem_pugrest.md","datasources/pubchem_pugrest1.ipynb","datasources/pubchem_pugrest2.ipynb","datasources/pubchem_pugrest3.ipynb","feedback.md","glossary.md","intro.md","manipulations.md","manipulations/computing_inchis.ipynb","manipulations/dataset_search.ipynb","manipulations/excel_import.md","manipulations/gsheets_citations.md","techniques.md","tools.md","tools/opsin_api.md","tools/opsin_api_jn.ipynb","use_cookbook.md","usecases.md","usecases/iupac_pkadata.ipynb","usecases/uvvis_metadata.ipynb"],objects:{},objnames:{},objtypes:{},terms:{"0":[6,9,10,11,16,17,18,19,22,23,27],"00":6,"000":19,"0000":17,"0002":17,"0006cecd00000001":9,"0006cecd00000007":9,"0006cecd0000000d":9,"0006cecd00000013":9,"0006cecd00000015":9,"0006cecd00000016":9,"0006cecd00000017":9,"0006cecd0000001a":9,"0006cecd0000002":9,"0006cecd00000027":9,"000z":17,"001620":17,"0050":10,"01":[1,6],"01093":6,"01500516":10,"02":6,"03":17,"06":17,"0658":27,"066":27,"0779":27,"08":17,"09":17,"0x7fd7ae764550":16,"0x7fd7ae765dd0":16,"0x7fd7ae766e90":16,"0x7fd7ae766ed0":16,"0x7fd7aeffc710":16,"0x7fd7aeffc910":16,"0x7fd7affd0c10":16,"0x7fd7affd1070":16,"0x7fd7affd10e0":16,"0x7fd7affd15b0":16,"0x7fd7affd1620":16,"0x7fd7affd1690":16,"0x7fd7affd1700":16,"1":[2,7,8,20,22],"10":[2,6,7,9,11,13,16,17,19,22,27],"1000":[17,18],"1002":[2,7],"100x100":9,"1010":19,"101058393":1,"1016":[2,7],"1021":22,"1038":2,"1048":27,"105":27,"106567":10,"106727":10,"1093":[2,7],"10h":16,"10h2":16,"11":[2,7,9,11,16,17],"112433":27,"118122558":11,"11h":16,"12":[4,9,10,11,16],"123616558":11,"12h2":9,"13":[9,11,16,22],"134601":16,"1351":6,"136":23,"13h2":16,"14":[9,16],"141623":10,"1443":17,"14445":27,"1449":27,"14571425":11,"14571426":11,"15":[9,16],"150":19,"151":9,"1515":[2,13,19],"155903259":11,"1563":11,"156391":[9,10],"157010397":11,"1574":27,"1577":27,"158":27,"15h":16,"15h2":16,"15t08":17,"16":[9,10,16],"160018":2,"162396372":11,"162396442":11,"162396443":11,"162396447":11,"162396448":11,"162396450":11,"162396452":11,"162396453":11,"162396458":11,"162396459":11,"162396460":11,"162396461":11,"162478807":11,"162479130":11,"162685338":11,"162712460":11,"162712462":11,"162712468":11,"162712471":11,"162712482":11,"162712489":11,"162712490":11,"162712498":11,"162712506":11,"163283236":11,"163283238":11,"163283239":11,"163283243":11,"163283283":11,"163283284":11,"163283322":11,"163283330":11,"163283343":11,"163283370":11,"163283371":11,"163283387":11,"163283390":11,"163283407":11,"163285815":11,"163321803":11,"163341926":11,"163361849":11,"163361997":11,"163361998":11,"163362001":11,"163362005":11,"163362008":11,"163362009":11,"163362014":11,"163362016":11,"163362019":11,"163362026":11,"163362029":11,"163362031":11,"163421961":11,"163941851":11,"164040179":11,"164158215":11,"164159966":11,"164622832":11,"164701733":11,"164701736":11,"164701738":11,"164701741":11,"164701742":11,"164701743":11,"164701748":11,"164701749":11,"164701757":11,"164701758":11,"164701760":11,"164701766":11,"164701772":11,"164701773":11,"164701775":11,"164701776":11,"164701777":11,"164701789":11,"164701794":11,"164701798":11,"164701800":11,"164701802":11,"164701805":11,"164701807":11,"164701812":11,"164701813":11,"164701814":11,"164701815":11,"164701816":11,"164701817":11,"164701818":11,"164701819":11,"164701821":11,"164766036":11,"164766041":11,"164785132":11,"164850071":11,"164850073":11,"164850290":11,"164971185":11,"1650":17,"165179472":11,"165179485":11,"165179486":11,"165179488":11,"165368435":11,"165368436":11,"1657":27,"166149062":11,"166149063":11,"166149071":11,"166149074":11,"166149077":11,"166149089":11,"166149094":11,"166149137":11,"166156664":11,"166156672":11,"166156828":11,"166156829":11,"166156836":11,"166156886":11,"166157017":11,"166157023":11,"166157043":11,"166157052":11,"166157057":11,"166157065":11,"166157157":11,"166157170":11,"166157194":11,"166157205":11,"166157215":11,"166157269":11,"166157277":11,"166157313":11,"166494662":11,"166494843":11,"166537627":11,"166642632":11,"166840326":11,"166840392":11,"166840457":11,"166840466":11,"166840731":11,"166891533":11,"166891547":11,"166891596":11,"166891665":11,"166893182":11,"166893274":11,"166893275":11,"166893276":11,"166893348":11,"166893351":11,"166949500":11,"166949501":11,"166964883":11,"166964886":11,"166964888":11,"166964890":11,"166964899":11,"166964903":11,"166964904":11,"166964908":11,"166964913":11,"166986000":11,"166986065":11,"166986067":11,"166986077":11,"167":27,"167065080":11,"167065082":11,"167065154":11,"167065160":11,"167094315":11,"167094316":11,"167094334":11,"167094341":11,"167203321":11,"167203578":11,"167203580":11,"167203581":11,"167203582":11,"167203608":11,"167203609":11,"167206597":11,"167206598":11,"167206599":11,"167206807":11,"167207061":11,"167213710":11,"167229685":11,"167251496":11,"167278770":11,"167331610":11,"167331612":11,"167331630":11,"167331639":11,"167331698":11,"167338845":11,"167338850":11,"167338914":11,"167338917":11,"167338943":11,"167430402":11,"167480975":11,"167480997":11,"167481005":11,"167481033":11,"167481034":11,"167481037":11,"167481072":11,"167481103":11,"167481104":11,"167481130":11,"167481158":11,"167481199":11,"167481201":11,"167481202":11,"167481210":11,"167481232":11,"167481234":11,"167481250":11,"167481257":11,"167481266":11,"167481309":11,"167481324":11,"167481327":11,"167481349":11,"167481356":11,"167481364":11,"167481374":11,"167481379":11,"167481386":11,"167481398":11,"167481400":11,"167481430":11,"167481462":11,"167481474":11,"167481480":11,"167481489":11,"167481535":11,"167481542":11,"167481547":11,"167481557":11,"167481565":11,"167481566":11,"167481575":11,"167481592":11,"167481608":11,"167481637":11,"167481640":11,"167481663":11,"167481675":11,"167481747":11,"167481808":11,"167481821":11,"167481860":11,"167481876":11,"167481880":11,"167481900":11,"167481908":11,"167481917":11,"167481924":11,"167481927":11,"167481929":11,"167481944":11,"167481950":11,"167481970":11,"167481972":11,"167481999":11,"167482005":11,"167482039":11,"167482043":11,"167482074":11,"167482083":11,"167482106":11,"167482130":11,"167482167":11,"167482178":11,"167482205":11,"167482212":11,"167482213":11,"167482218":11,"167482232":11,"167482240":11,"167482261":11,"167482283":11,"167482292":11,"167482295":11,"167482299":11,"167482300":11,"167482314":11,"167482317":11,"167514":[2,7],"167518190":11,"167518234":11,"167521394":11,"167537951":11,"167574477":11,"167574478":11,"167579537":11,"167674037":11,"168010016":11,"168093174":11,"168142141":11,"168142152":11,"168142166":11,"168142167":11,"168142213":11,"168154285":11,"168290284":11,"168291677":11,"168301133":11,"168310836":11,"168310837":11,"168476190":11,"168750579":11,"168750586":11,"168750590":11,"168750593":11,"168870655":11,"168878798":11,"168878799":11,"168941969":11,"168942044":11,"168993728":11,"168993735":11,"169084219":11,"169084221":11,"169084224":11,"169084228":11,"169095061":11,"169122295":11,"169193197":11,"169193261":11,"169193357":11,"169193396":11,"169193437":11,"169193547":11,"169193552":11,"169193733":11,"169193751":11,"169193754":11,"169193839":11,"169193895":11,"169193963":11,"169193967":11,"169193968":11,"169193984":11,"169194030":11,"169194114":11,"169194124":11,"169194140":11,"169194186":11,"169194204":11,"169194217":11,"169194236":11,"169194258":11,"169194293":11,"169194319":11,"169194330":11,"169194348":11,"169194427":11,"169240696":11,"169240697":11,"169240701":11,"169240702":11,"169283836":11,"169283867":11,"169283881":11,"169291133":11,"169436361":11,"169436363":11,"17":[9,16],"1705682499":17,"1783":27,"18":[2,9,16],"180":[9,10],"182843":27,"18t16":6,"19":[9,16,17],"1963":27,"1963ern":27,"19782":27,"1983":9,"1995":17,"1996":6,"1a":18,"1a1":7,"1c":11,"1d":13,"1f":27,"1h3":[11,16,23],"1s":[9,10,11,16,23],"2":[1,7,8,22],"20":[9,16,27],"200":9,"2006":6,"2007":27,"2009":[2,13,22],"200x200":[10,11],"2011":9,"2013":9,"2014":6,"2016":2,"2018":19,"2019":6,"2021":[1,2,7,13,16,17],"2021379090":7,"2022":[1,2,7,13],"2023":[2,7,17],"2024":6,"206":[9,10],"207caf":17,"21":[9,16],"211":27,"217":[2,7],"2193":6,"219aec":17,"22":[2,7,9,13,16],"2204":6,"2244":[7,9,10,11],"23":[2,4,7,9,16],"230":[9,17,27],"234":18,"23681059":10,"237":27,"24":[6,9,10,27],"240":27,"24310":11,"247":27,"25":[9,11],"2540":17,"25504":17,"25709":27,"26":9,"27":[9,17],"2723872":11,"28":[9,17],"28h":9,"29":[9,10],"296z":17,"298d50":17,"29t14":17,"2a":18,"2b":18,"2c":11,"2c1cn":11,"2d":[9,13],"2h":11,"2h3":23,"2s":10,"3":[2,7,8,20,22],"30":[9,17],"300":9,"300x300":9,"301":27,"3037556":11,"30t08":17,"30t09":17,"31":9,"32":[9,17],"320x240":9,"3287":11,"33":9,"334":27,"33634":10,"34":11,"340":27,"34370395":7,"345":10,"35":11,"351":11,"3524":17,"36":11,"3672":9,"37":9,"39":17,"39241":10,"3a":17,"3ccnc3":11,"3d":9,"3f":27,"3h2":23,"3h3":16,"3mdt9n":17,"3rd":6,"4":[7,10,11,17,18,19,22],"40":6,"400":11,"40385d32372c7c8af5dd4fe1ee442a47bc8ad87d":17,"405z":17,"40602":11,"41":1,"42":[6,11],"434":[2,7],"434z":17,"439312":11,"439709":11,"44227150":11,"443z":17,"446157":[9,11],"46":9,"462":10,"463075":7,"47":17,"49":9,"4932":7,"4a":18,"4b":18,"4h3":9,"4xrzw1":17,"5":[4,7,9,16,18,22],"500":[9,27],"5027":17,"51":[2,7],"512z":17,"51st":16,"5280656":9,"53114542":9,"56":18,"56841568":10,"5793":11,"58604790":11,"58605465":11,"58766735":11,"58799705":11,"58908752":11,"58908973":11,"59":27,"59115469":11,"59115764":11,"5b":18,"5h":11,"6":[2,7,9,10,11,13,16,23,27],"6036":11,"60823":7,"623":[2,13],"63":9,"636":[2,13],"64689":11,"67324":27,"675728":17,"68":6,"6817":11,"69":27,"6925666":10,"693346":27,"6v9v2ryj8n":10,"6yamqln95ynwleuiuq_xudg2ymyximxn_k":17,"7":[7,9,16,27],"70171":7,"7036":6,"7111":10,"7124":7,"71380237":11,"72":27,"7488":17,"7489":17,"759616":10,"77098502":10,"78":10,"79025":11,"7cb81a2bbf44":6,"7ga79k":17,"7h2":16,"7hp91k":17,"8":[2,7,9,10,11,16,17,18],"8000":17,"804":6,"8071":17,"829042":7,"8291":17,"8509":17,"85b4a510":17,"8604":10,"892":11,"9":[7,9,11,16,17],"90":11,"913":17,"92473c":17,"94":[2,13],"95":[11,17],"9581":10,"96f3gm":17,"98":10,"99":11,"9j4wh2":17,"\u03b5":27,"\u03bb":27,"\u0438\u0437\u043e\u043c\u0435\u0440\u0438\u0437\u044a\u043c":6,"\u0442\u0440\u0430\u043d\u0441":6,"\u0442\u0440\u0430\u043d\u0441_\u0438\u0437\u043e\u043c\u0435\u0440\u0438\u0437\u044a\u043c":6,"\u0442\u0440\u0430\u043d\u0441_\u0456\u0437\u043e\u043c\u0435\u0440\u0456\u044f":6,"\u0446\u0438\u0441":6,"\u0456\u0437\u043e\u043c\u0435\u0440\u0456\u044f":6,"\u0627\u06cc\u0632\u0648\u0645\u0631\u06cc":6,"\u0627\u06cc\u0632\u0648\u0645\u0631\u06cc_\u0633\u06cc\u0633":6,"\u062a\u0631\u0627\u0646\u0633":6,"\u0633\u06cc\u0633":6,"\u987a\u53cd\u5f02\u6784":6,"\ud835\udf06":27,"\ud835\udf06max":27,"abstract":[13,17],"break":[6,11,27],"byte":13,"case":[4,14,17,19,22],"class":[16,17,18,27],"default":[9,11],"do":[4,9,13,14,17,18,20,23,27],"export":[4,18],"final":7,"function":[13,22],"geom\u00e9trica":6,"goto":22,"import":[4,10,11,17,20,27],"isomer\u00eda":6,"isomer\u00eda_ci":6,"isomeria_geom\u00e9trica":6,"izom\u00e9ria":6,"long":[18,22],"new":[1,14,23],"null":17,"public":[9,17,19,22,27],"return":[6,9,11,17,18,19,22,23,27],"short":27,"trans_izom\u00e9ria":6,"true":[11,16,17],"try":[4,22,27],"while":[10,18,22,23],A:[1,2,7,9,10,13,17,20,27],AND:20,And:20,As:[11,13,14,18],BY:[6,9,10,11,16,17,18,19,22,23,27],By:23,For:[7,9,11,13,14,18,22,23,27],IFS:13,If:[6,9,13,14,18,19,22,23,27],In:[4,7,9,10,11,13,18,19,20,23,27],It:[6,9,10,11,17,18,22,23,27],Its:27,NOT:11,No:[1,10,27],Not:17,OF:[10,27],On:18,One:[13,26,27],Or:16,That:[17,23],The:[0,1,2,6,7,8,9,11,13,14,15,17,18,19,23],Then:18,There:4,These:[4,9,13,27],To:[9,11,13,17,23,27],WILL:11,With:[4,11],a1:7,aachen:1,abbrevi:17,abil:18,abl:[18,19],abn4v4:17,about:[4,6,7,8,9,10,11,12,13,14,16,17,18,19,20,21,22,27],abov:[6,9,10,17,18,23,27],absent:27,absolut:4,absorb:27,absorpt:27,ac:[17,22,23],accept:17,acceptor:9,acces:0,access:[4,5,7,8,13,14,15,17,18,20,23,27],accompani:[13,27],accord:18,account:17,accur:18,acid:[2,7,10,17,27],across:[1,2,4],act:13,actahist:10,actif:10,action:[1,4,13],activ:[0,4,10,13,18,20],ad:[13,18,23],adam:17,adapt:16,add:[14,19,22,23,27],addin:18,addit:[1,7,12,13,14,20,27],address:25,adher:13,adjust:11,adopt:12,advanc:[1,18],advantag:[13,14,26,27],advent:19,advil:10,advisor:18,advisori:17,affect:27,after:[6,9,13,16,17,18,19,23],against:[7,18],agenc:[13,17,19],agent:[13,17],aggreg:[5,13,17,26],agreement:1,ai:15,aid:[7,10,13],aim:[4,14,27],air:17,akos027383893:10,al:[2,9],alabama:[1,17],alcohol:10,alev:10,algorithm:[13,17,22],all:[3,4,6,7,9,10,11,13,17,18,19,22,23,27],allegra:10,allerf:10,allergi:10,allianc:[1,13,17],alliancegenom:17,alloi:22,allow:[13,17,22,27],allowotherel:11,allpath:6,almost:27,along:[7,13],alpha:[7,10],alphanumer:[13,27],also:[4,7,9,10,11,13,14,18,20,22,23,27],altern:[7,16],although:18,aluminum:22,am:6,amd:22,america:[18,27],amino:23,amount:6,an:[0,1,6,7,8,9,10,13,14,16,17,18,20,22,23,26,27],analogu:6,analys:[13,27],analysi:[4,13,17,27],analyt:18,anchor:23,andr:1,ani:[6,10,13,14,17,18,23,27],anion:[10,23],ann:1,annot:[7,17],anoth:[13,17],antilog:27,antoni:[2,13],antonio:1,anyon:13,anyth:[4,13,27],api:[5,7,18,20,22],api_doc:17,apiurl:23,app:19,appear:27,append:[16,17,19,23],appl:18,appli:[0,1,2,4,6,13,14,27],applic:[4,6,8,17,18,22,23,25,27],approach:0,appropri:[4,13],approv:17,ar:[1,4,6,7,9,10,11,13,14,15,17,19,20,22,23,26,27],arbitrari:9,arbitrarili:9,archibald:[2,13],archiv:[7,13,17],area:[7,9],arg:27,arg_max:27,argmax:27,argument:27,aris:[18,22],around:[18,19,22],arrai:27,arrang:13,articl:13,asia:18,ask:22,aspect:[4,8,13],aspir:13,aspirin:[7,9,10],asprin:9,assai:[7,9],assembl:16,assert:13,asset:13,assign:[13,18,20,27],associ:[13,27],associated_tool:17,asta:[2,7],athena:17,atla:17,atmospher:17,atom:[6,9,10,13,15,17],atsdr:17,attract:27,attribut:[4,6,13,17,27],atw:17,au:17,aug:7,augment:[13,22],auspic:13,australia:17,author:[1,6,9,10,11,13,16,17,18,19,22,23,27],authorit:7,autom:[4,13],automat:18,avail:[4,5,6,7,9,10,11,13,16,17,18,19,20,22,23,26,27],awai:4,b10:9,b:[6,18],back:[13,22,23],background:[4,12,18,20],badrequest:11,bai:10,baker:7,balxufovqveniu:10,bank:17,banner:27,bark:17,barri:17,barrier:12,base:[9,10,13,15,17,18,20,22,23],basic:[4,6,7,8,13,18,20],bay98:10,bd:17,bearer:17,becaus:[10,11,18],becom:[13,18,26],been:[0,13,17,19,22,27],beer:27,beer_lambert:27,befor:[18,26],begin:[9,18],behalf:27,beilstein:17,being:[9,13,18,23],below:[1,6,9,13,14,17,18,19,22,23,27],benefit:4,benjamin:[2,7],benzen:22,benzenemethanol:10,benzyl:10,berendsen:17,besan:10,best:[4,12,14,18,20],better:[6,17],between:[7,13,18],bg:6,bgee:17,big:[6,19,22],bigcat:17,binari:[17,18,27],bind:[17,27],binder:23,bindingdb:17,bioactiv:7,bioassai:[7,17],biocyc:17,bioexcel:17,biogrid:17,bioinformat:17,biolog:7,biologi:[2,7,17],biomed:7,biotechnolog:1,bit:13,bitstream:13,blank:18,block:[9,27],blog:23,bloodworth:27,bo:[2,7],board:17,bolton:[2,7,9],bond:9,book:[2,9,10,12,17,19,20],both:[0,13,15,17,18,21,27],box:[18,22],bp:[10,17,27],bprhuizqvsmcrt:9,br:17,bracket:17,breadth:0,breast:7,brenda:17,bridg:[2,7],brief:[4,5,9,21,27],british:10,broaden:4,broader:[1,13],broman:10,bromf:10,browser:[14,18,19],bruno:[2,13],bsg:17,built:[17,27],bullet:14,bundl:13,button:[6,9,10,11,16,17,18,23,27],c01092:6,c01093:6,c01497:6,c10h16clno:10,c12h16n2o3:16,c14h13nao3:10,c14h13o3:10,c14h14o3:10,c14h16n2o6:16,c14h18n2o5:16,c17:16,c17h24n2o4:16,c1:[9,11,16,23],c1c:[9,10,11],c1o:11,c22h28fn3o6:9,c23h32f3n5o4:11,c23h33f2n5o4:11,c24h30clno4:10,c24h34f3n5o4:11,c24h36f3n5o4:11,c2:[9,11],c2c1:11,c2c1c:11,c2c3:9,c2cn:11,c2h7n:23,c31h35clnnao4:10,c3:11,c3h6o:23,c4cc4:9,c6h12o6:11,c7h6o3:27,c9h8o4:[9,10,11],c:[9,10,11,16,17,23,27],ca:[17,18,27],cactu:23,cactv:11,calcul:27,calibr:27,call:[6,7,9,10,27],cam:[17,22,23],cambridg:17,cameo:17,cameochem:17,can:[4,6,8,9,10,11,13,15,17,18,19,20,21,22,23,27],cancer:7,cannot:11,canon:9,canonicalsmil:9,canva:27,capabl:[13,22],caplet:10,caption:[18,19],captur:27,card:17,careon:10,carri:13,carriag:18,casrn:18,catalog:13,catalogu:17,catalogueoflif:17,categori:[13,20],cation:23,caught:11,cb1adb:17,cc1:[9,11,16],cc3ccnc3:11,cc:[6,9,10,11,16,17,18,19,22,23,27],ccdc:17,ccg:10,ccsbase:17,cdc:17,ceas:13,cell:[7,9,17],cellosauru:17,center:1,central:7,centric:[2,7],cerevisia:7,certifi:10,cexcept:11,ch:[17,22,23],chain:17,chalk:[1,2,3,6,13,16,17,18,19,22,23],chang:[6,13,17,18,23],charact:[9,11,13,20,23],character:[13,14],charg:[23,27],charmm:17,chebi:[10,17],check:[6,18,20,22,23],checkcif:20,chem:[16,17],chembl1200724:10,chembl:17,chemcookbook:17,chemdb:17,chemic:[0,1,2,4,6,7,8,11,12,13,14,15,16,17,22,23,27],chemicalprob:17,chemidplu:17,chemimag:6,cheminform:9,cheminformat:[7,20,21],chemist:[12,13,18],chemistri:[2,3,4,6,7,13,14,17,18,19,20,22,26,27],chemoinformat:17,chemoproteom:17,chemspid:17,chen:[2,7],cheng:[2,7],children:10,chlorid:10,choic:18,choos:18,chosen:17,chri:17,christin:1,chromatographi:13,chunk:[18,27],ci100384d:22,ci:[6,11],cid2244:9,cid:[7,9,10,11,16],cid_prop:11,cids1:[10,11],cids2:[10,11],cids3:[10,11],cif:20,circumv:11,citabl:20,citat:[6,9,10,11,16,17,18,22,23,27],citrin:1,cl:[9,17],classif:7,clean:[6,20],clearli:17,clementi:17,click:[18,27],clo:17,close:[10,17],cloud:18,cm:27,cmc:17,cml:[22,23],cn2c:[9,11],co:[9,11],coadvil:10,coalit:17,cobalt:22,coc:16,codata:1,code:[11,14,15,17,23],codim:10,coe:17,coeffici:27,col:17,cold:10,cole:[1,27],coli:17,collabor:[1,14,18],collaps:[14,19],collect:[2,6,7,13,17,27],colon:27,column:[11,18,27],com:[6,17,26,27],combin:[10,13,27],come:[4,13,17,18,22],comma:[9,18],command:[9,27],comment:[4,23],commerc:27,commerci:6,commis:17,committe:[1,17],common:[4,6,9,17,18,20,22],commonli:[7,18,27],commun:[0,1,4,7,14,17,18,20,23,26,27],compar:[6,17],compat:11,compendium:6,compil:[4,6],complement:17,complet:[6,9,13,16,17,18,19,20,23],complex:22,compon:[9,10,27],compos:13,composit:17,compound:[7,9,10,11,13,17,18,22,23,27],compress:18,comput:[7,13,17,18,19,20],computation:9,concaten:23,concentr:27,concept:[4,6,19],condens:20,condit:20,confidenti:17,configur:19,confirm:20,conform:[9,13],conformer1:9,conformer2:9,congest:10,congestionnon:10,conjug:10,connect:[11,27],consider:4,consist:[4,9,13,20],consortium:17,constant:[26,27],constitu:17,constitut:13,constraint:13,consum:19,contac:10,contact:[6,17],contact_email:17,contact_nam:17,contact_orcid:17,contain:[2,6,7,9,10,11,13,18,23,27],content:[0,1,4,5,6,7,9,10,11,12,13,14,17,18,20,23,27],context:[4,13,19,20,27],contextu:[13,17,18],continent:18,continu:[1,6,13,22],contrari:11,contrast:17,contribut:[1,12],contributor:3,control:13,conv:16,conveni:4,convent:20,convers:16,convert:[6,11,17,22,23,27],cookbook:[4,6,9,10,11,16,17,18,19,20,22,23,27],cooordin:9,cooper:1,coordin:[1,9,17],copenhagen:17,copi:[6,9,10,11,15,16,17,19,23,27],copper:22,copyright:27,cornel:1,corongiu:17,corph:10,correct:18,correctli:18,correl:17,correspond:[9,27],corrupt:18,cost:[13,27],could:[13,22,27],council:1,count:[9,11],countri:[17,18],coupl:17,cover:4,covid:17,cp:27,cpcd:16,cpdd:10,cpz1:[2,7],cr:18,creat:[11,13,17,18,19,23,27],created_at:17,creation:13,creativ:6,creativecommon:[6,17],criteria:[17,19],critic:20,crossref:13,crosswalk:13,crystallograph:20,cs:6,cs_googlesheets_citation_data:19,cs_spreadsheet_data_import:18,cscppacgzoocgx:23,csv:[9,11,18,27],ctd:17,ctdbase:17,cuadro:[1,3,23],culinari:[4,18,19],curat:13,curr:7,current:[2,6,7,9,11,13,17,19,22,27],cv:10,cwzk3c:17,cyclic:13,cycloalkan:6,cyp1a1:7,cytochrom:7,d00485:10,d1373:[2,7],d1380:[2,7],d1:[2,7],d3:[1,20],d:[2,7,9,10,17,27],dai:[10,18],damien:[2,13],dan2097:22,daniel:22,data:[0,1,2,6,8,11,12,13,14,22,25],data_dictionari:27,databas:[13,17,18,22,27],datacit:13,datafairi:17,dataset:[4,13,22,26,27],date:[18,20,27],datum:13,davi:[2,13],daytim:10,db:17,dbn:17,dd:10,ddk9t9:17,de:18,deal:[18,19,22],death:7,decai:13,decim:27,declar:13,decongest:10,decongestantd:10,decongestantmaximum:10,decongestantnas:10,decongestantnon:10,decons:10,dedic:7,def:[6,27],defin:[6,13,27],definit:[13,27],degre:13,del:23,delet:23,delimit:18,demo:[5,20,21],demonstr:[4,9,15,25],depart:17,depend:[18,27],deposit:[0,7,27],depositor:7,deprecation_reason:17,deriv:[13,17,20],describ:[4,9,13,17,26,27],descript:[4,5,7,9,13,17,20,27],design:[0,1,4,7,13,17],desir:[4,9,13,27],detail:[8,9,11,17,19,20,27],detect:[6,17],determin:[9,27],develop:[0,4,7,9,13,22,23,27],dgidb:17,dialog:18,dichloromethan:22,dictat:18,dictionari:6,differ:[4,6,8,10,11,13,18,19,23],difficult:18,diffract:13,digit:[4,13,16,18,19,27],dilirank:17,dimension:7,dimetan:10,dimetapp:10,dip:17,diphenhydramin:10,diphenylphosphino:22,direct:[1,17],directli:[13,16,18,27],director:6,directori:27,disciplin:[1,17],disclaim:6,discover:[4,13],discoveri:[4,7,13],discuss:[18,20],diseas:17,disk:17,displai:[6,9,10,11,16,17,23],dissoci:[10,26,27],dissolv:10,distanc:17,distinguish:13,distribut:[13,17,27],divers:9,dk:17,dm:10,dmaximum:10,doc:[9,16],docstr:27,document:[5,7,8,9,13,16,17,18,19,27],doe:[6,13,17,19,23,27],doi:[2,6,7,9,10,11,13,16,17,19,22,23,27],domain:[1,4,13,17],don:[18,22],done:[21,27],donor:9,dorcol:10,dose:10,dot:17,doubl:18,down:[6,19],download:[9,11,18,23,27],downstream:1,dph:10,dr:7,draft:13,draw:[9,16],driven:13,drm:20,drop:10,dropbox:18,drowsi:10,drug:[7,10,17],drugbank:17,drugcentr:17,dsstox:17,dtxsid10889343:10,dtxsid80931146:10,dump:[17,23],dure:[13,18],dx:[10,13,18,27],dynam:[9,23,27],e217:[2,7],e5c86:17,e:[2,4,6,7,9,10,11,17,18,22,23,27],each:[6,7,9,13,14,17,18,19,23,27],easi:[9,18,19,20,22,27],easier:[18,19,27],easiest:27,easili:27,ebi:17,ec:[1,10],ecmdb:17,ed:[6,7,17],edit:27,editor:18,edu:17,educ:14,effici:[4,17,27],effort:[13,20,27],efidac:10,egbgwm:17,egon:17,einec:10,either:[13,23],el:17,element:[13,17,19,23,27],elixir:[4,20],els:22,emodnet:17,emphas:27,emphasi:20,empti:6,en:[6,16,17],enabl:[1,4,13,20,26,27],encapsul:[4,27],encod:[11,13],encourag:[6,27],end:[9,19,23,27],endpoint:[13,19,22,23],energi:27,engag:4,english:[17,18],enhanc:4,enough:[17,22],ensembl:[9,11],ensur:13,enter:[17,22,27],entiti:13,entrez:9,entri:[6,13,17,25],environ:4,environment:17,enzym:17,ep:10,epa:17,ephedrin:10,epsilon:27,epsilon_arrai:27,equalin:10,equat:10,equival:17,era:1,ernst:27,error:[9,11,22,23],es:6,escap:11,especi:[9,20,26],essenti:[13,27],et:[2,9],etc:[9,18,20,27],ethanol:23,ethyl:[10,22],ethylammonium:23,eu:14,eukaryot:17,europ:18,european:[10,17],evalu:17,evan:[2,7],even:[4,6,23],ever:26,everi:6,everyth:27,evolv:[0,1],exact:10,exactli:10,exampl:[4,6,7,9,10,11,13,15,16,17,18,19,20,23,27],excel:9,except:18,exchang:[4,13],execut:[6,15,27],executivedirector:6,exhaust:27,exhaustive_lic:17,exist:27,exp:27,expasi:17,expect:26,experi:27,experiment:[9,27],expert:20,expertis:27,expiri:17,explain:27,explan:[21,27],explor:[2,7,19],exponenti:27,express:[6,23],extend:[13,27],extens:[8,13,18,27],extent:13,extern:[4,17,20],extinct:27,extra:[18,19],extract:[0,6,7,13,27],extrem:18,eyjhbgcioijiuzi1nij9:17,eyjqdgkioii0yjvknzqymi1hotg3ltrlzwytyjqyyi1hn2u3yjc2mtm0zteilcjzdwiioii4nta5iiwic2nwijoidxnlciisimf1zci6bnvsbcwiawf0ijoxnza1ntk2mdk5lcjlehaioje3mdu2odi0otl9:17,f:[1,9,11,17,20,27],fa:6,facilit:13,fact:18,facto:18,factor:[7,17],fail:[11,22],fair:[2,3,12,13,14,15,18,19,22,25,26,27],fairer:20,fairsharing_lic:17,fairsharing_record:17,fairsharing_record_id:17,fairsharing_registri:17,fairspec:[2,13,27],fall:13,fals:[16,17],familiar:[6,7,9,16,17,18,19,23,27],faradai:27,faster:6,fastformula:11,fastident:11,fastsimilarity_2d:11,fastsimilarity_3d:11,fastsubstructur:11,fastsuperstructur:11,fatima:1,fda:17,fear:18,featur:18,feder:13,feed:18,feedback:[1,14],feel:14,fewer:11,fid:13,field:[13,19],fifti:18,figur:[10,18,22,27],file:[4,9,13,16,17,19,20,23],file_path:27,find:[7,13,18,22,23,27],findabl:[0,13,14,15,27],findal:23,firefox:19,first:[9,10,11,17,18,23,27],firsti:27,firstx:27,fission:17,five:9,fix:22,florida:1,flybas:17,focu:27,focus:[0,14,18,19],folder:13,follow:[7,8,9,11,19,23,27],forc:18,form:[11,13,22,23,27],formal:13,format:[0,4,6,9,10,11,13,16,19,20,22,23,26],formerli:27,formul:[1,9],formula:[9,10,20],forward:11,found:[6,8,9,13,23,26],foundat:[7,13],four:[9,18],free:[7,10,13,27],freeli:[13,27],freqent:10,from:[4,6,7,9,10,11,13,17,18,23,27],front:23,fs_pass:17,fs_user:17,full:[2,6,7,9,10,11,13,16,17,18,23,27],fulli:[15,20,27],fund:[1,14,17],funder:[13,27],futur:27,g:[4,6,9,17,18,22,23,27],galpseud:10,galsud:10,gatewai:9,gdhzqmfxvqiwaw:9,gencc:17,gene:[2,7,9,17],geneid:7,genenam:17,geneontolog:17,gener:[6,9,13,16,18,20,22,23,27],generalist:13,genom:17,geolog:17,get:[6,7,11,12,17,18,19,20,22,23,27],gh:[10,17],ghs_index:17,gindulyt:[2,7],github:[12,17,18,19,22,23,26],give:[9,18,20,22,27],given:[7,9,11,13,20],gkac956:[2,7],global:[1,17],gloriam:17,glossari:4,glue:27,glycan:17,glycolysi:7,glyconavi:17,glygen:17,go:[14,17,19],goal:[1,12],goldbook:6,goldifi:6,good:[4,10,18,20],googlesheet:9,got:20,gov:[7,9,10,11,17,23],gramen:17,grant:[1,17],grant_id:17,graph:[13,27],graphic:23,great:19,greedi:23,greek:22,green:17,grid:[16,27],gromac:17,group:[6,7,13,17],gsr:17,guid:[2,13,17],guidanc:[20,27],guidetopharmacolog:17,gunclkarsa:9,gutenberg:1,h1:[16,23],h2:[11,16,23],h4:16,h5:9,h:[9,11,16],ha:[0,6,7,13,17,18,19,22,27],had:27,hand:12,handl:[4,13,18],hanson:[2,13],happen:[4,20,27],harri:10,harvest:13,hash:27,have:[3,6,9,14,16,18,19,20,22,27],haz:17,hazard:17,hbondacceptorcoun:9,hbondacceptorcount:9,hbonddonorcount:9,hci:17,hcl:10,hclunit:10,he:[2,7,22],head:[17,27],headach:10,header:[11,14,17,18],health:[1,10,17],hear:14,heavi:9,heavyatomcount:[9,11],help:[7,9,17,27],henc:18,henri:[2,13],here:[4,6,7,8,9,13,17,18,19,23,27],herein:13,herr:1,hesiglob:17,hetero:6,heterogen:13,hexahydr:22,hgnc:17,hi:22,high:[4,7,17,27],higher:11,highlight:[20,21],histaf:10,histor:13,histori:13,hit:[7,10,17],hja:[2,13],hmdb:17,hms1920n04:10,hoesel:17,hold:[19,27],homepag:[9,17,22],hope:14,horizon:1,hospit:17,host:[1,11,17,27],hour:10,hous:17,how:[1,4,6,7,9,13,14,16,17,18,19,20,23,27],howev:[11,13,17,18,22,27],hpa:17,hsa:7,hsdb:17,htm:17,html:[6,7,13,16,17,18,19],http:[2,6,7,9,10,11,13,16,17,18,19,22,23,26,27],hugo:17,human:[7,9,13,15,17,21,22,23,27],hundr:[7,18],hycofenix:10,hydrat:22,hydrochlorid:10,hydrogen:[9,10],i03289:6,i:[4,6,7,10,11,17,20,23],ian:[2,13],iaozjiptcawirg:16,ib:10,icsc:17,id:[6,7,9,17,27],idea:[12,14,27],ideal:13,ident:[7,13],identif:[4,17],identifi:[0,4,7,9,13,16,17,18,19,20,22,23,27],identity_typ:11,idrblab:17,ifcc001:22,ifcc:[0,22],ignor:27,ilo:17,imag:[6,9,10,11,13,16,17,22,27],image_s:[9,10,11],imagin:13,img:[6,17],implement:[1,9,20],implicit:13,importjson:19,improv:[4,20,23,27],inchi:[8,9,13,20,22,23,27],inchi_output:16,inchikei:[9,16,22],inchikey_output:16,includ:[0,4,5,6,7,9,10,11,13,14,15,16,17,20,21,22,23,27],increas:1,indent:[17,23,27],index:[6,7,16,17,27],indic:21,indirectli:13,indispens:22,individu:[6,7,27],induc:[7,17],induct:13,industri:17,inep:27,infil:16,info:17,inform:[1,2,7,9,11,13,14,17,19,20,22,23,27],informat:[1,17],ingest:4,ingredi:[10,20],inherit:17,inhibit:10,inhibitor:7,initi:[1,20],injuri:17,inlin:6,inoh:17,input:[8,9,10,13,22],insid:27,insight:26,instal:23,instanc:[18,19],instead:23,institut:[1,13,17,27],instruct:[7,17,22,27],instrument:[13,18,20,27],intact:17,integ:17,integr:[13,17,27],intend:[1,14,27],interact:[6,7,9,10,11,14,15,16,17,23,27],interest:[0,6],interfac:[6,8,9,17,18,22,23,27],intern:[0,1,6,13,14,16,17],interoper:[0,13,14,15,20,27],interpret:[13,18,22,23,27],interpro:17,intrins:13,introduc:20,introduct:9,introductori:[6,17,27],involv:[13,23],io:[11,16,17,18,19],iochem:17,ion:[17,22,23],ionic:23,ioniz:17,iptei:17,ipynb:27,ipython:[9,10,11,23,27],iq:1,ir:[13,17],irbbarcelona:17,is_cur:17,is_lead:17,is_super_cur:17,isn:18,isoclor:10,isoephedrin:10,isol:27,isom:6,isomer:[6,9,11],isomeria:6,isomeria_ci:6,isomericsmil:[9,10,11],isotop:[11,17],isotopom:7,issu:[11,18,20,22],item:[6,11,13],iter:6,its:[9,13,17,19,22,23,27],ium:23,iupac:[2,3,4,13,14,16,17,18,19,20,23,26,27],iuphar:17,izomeri:6,j:[2,7,9,13,17,27],java:23,javascript:[6,18],jax:17,jcamp:[13,18,27],jcamp_read:27,jdx:[18,27],jeannerat:[2,13],jeffrei:[2,13],jia:[2,7],jian:[2,7],jie:[2,7],jmb:[2,7],johann:1,john:1,join:[4,9,23],jolliff:1,jordi:[1,3,23],jorlugaqui:6,journal:[2,7,13,17,19,27],jp:17,json:[4,9,13,17,18,22,23],jsondata:[6,23],jsonview:19,jupyt:[6,9,10,11,15,16,17,23],just:[13,18,19],juypter:14,jwt:17,k:17,kb:6,kcc:[2,7],kch:[2,7],keep:27,kegg2:17,kegg:17,kei:[11,13,27],ken:1,kept:18,keyword:27,khpcprhqvvszah:9,kim21:[2,7],kim:[1,2,3,7,9,10,11],kind:[9,17],kitchen:20,knapsack:17,knapsackfamili:17,knight:[1,3],know:[6,10,17,18,19,21],knowledg:[17,20],knowledgebas:[4,20],known:[1,27],koidmi:17,kroenlein:1,kruve:17,kruvelab:17,ku:17,kxnxzcpbsa:10,l:[10,27],lab:[17,18],label:[17,27],laboratori:13,lambda_max:27,lambert:27,lancashir:[2,13],land:13,lang:[2,13,17],langaug:22,languag:[4,17,18,20,22,23,27],larg:[9,17,18,26],larger:[13,23],largest:27,last:[18,23],lastupd:6,lastx:27,later:[4,6],latest:16,latin:18,launch:[1,18,27],law:27,layer:[11,23],lead:1,leader:10,leah:1,learn:[6,9,10,11,14,16,17,18,19,22,23,27],least:17,left:[13,18],legacy_id:17,legitim:22,len:[6,11],length:27,leonid:[2,7],less:18,let:[18,27],letter:22,level:[4,13,18,27],leverag:27,lf:18,li:[1,2,7],liber:27,librari:[17,27],librarian:0,licence_link:17,licens:[6,9,10,11,13,16,17,18,19,20,22,23,27],life:17,lifecycl:13,light:27,lightweight:18,like:[3,7,9,13,17,18,22,23],limit:9,line:[7,9,11,13,17,23,27],linear:13,link:[4,6,13,17,18,20,27],linked_record:17,linkedin:17,linking_record:17,linux:18,lipid:17,lipidmap:17,liquid:10,list:[6,9,13,17,27],list_of_http_header_field:17,literatur:19,live:1,liver:17,llull:1,load:[6,16,19,27],locat:[13,27],log:[11,27],log_epsilon:27,logarithm:27,loghdr:17,logic:[13,27],login:[12,17],longtitl:6,look:[6,17],loop:[6,16,17],lossi:17,lot:[6,17,19],lotu:17,love:14,low:22,lower:12,lowest:4,ltkb:17,lu:17,luck:22,lww6a1:17,m0:16,m1:[9,10,16],m:[1,2,13,16,17],maastricht:17,maastrichtunivers:17,mac:18,machin:[1,4,9,13,14,15,20,21,23],maco:18,made:[3,6,9,10,11,13,16,17,18,19,20,22,23,27],magnesium:22,mai:[9,13,17,18,26,27],main:19,main_pag:17,maintain:[13,17,27],mainten:27,mainz:1,major:27,make:[4,6,18,19,20,26,27],man:17,manag:[2,13,15,20,27],mandatori:27,mani:[4,7,9,13,14,17,18,19,22],manipul:[20,21,27],manner43:13,manual:[13,17],map:[13,17,27],marin:17,marinespeci:17,mark:[2,10,13],markdown:[4,18,19,27],markerdb:17,markup:[6,17,18,22,23],mart:10,mass:17,massachusett:1,match:[6,10,13,20,23],materi:[0,4,5,9,10,13,17,20,21,27],mathemat:27,matplotlib:27,matrix:27,max:27,maxi:27,maxim:9,maximum:[10,27],maxx:27,mbi:17,mc:17,mcewen:1,mcf:7,mct09a:17,mcw:17,meacham:17,mean:[4,9,13,17,18,20,23],meaning:13,measur:[1,27],media:13,medic:[10,17],medicin:[7,17],medium:6,member:4,membran:17,memori:27,men230:27,menashi:27,mendelian:17,menu:18,mesh:17,messag:[9,11,17,23],metabol:17,metabolit:17,metabolom:17,metadata:[0,4,13,17,18,19,20,27],metal:17,metecc:17,methanol:10,method:[1,4,11,17,23],methoxynaphthalen:10,methyl:23,methylamino:10,methylpyrimidin:23,mg:10,mgi:17,mi:10,micad:17,michigan:7,microsoft:9,might:[13,14,17,18,20,21,22,26],mime:11,mina:17,miner:17,mini:27,minimum:[4,27],minnesota:17,mint:19,minx:27,misinterpret:18,misspel:22,mixtur:[10,22],ml:10,mls001304069:10,model:[13,17,20],model_and_format:17,modifi:27,modul:27,modular:27,mol:[13,16,27],molar:27,molecul:[9,11,17,23],molecular:[2,6,7,13,17,23],molecularformula:[9,10,11],molecularweight:[9,10],molform:27,molfromsmil:16,moli:17,molmedb:17,molsperrow:16,molstogridimag:16,moltoinchi:16,moltoinchikei:16,monograph:10,more:[4,9,12,13,18,20,23,26],most:[9,13,17,18,20],motif:4,motrin:10,mous:[7,17],mp:27,ms:[13,16,18],much:[6,19],mucinex:10,multi:17,multipl:[4,7,9,11,13,18,23,25,27],multipli:17,mundai:[1,3,9,27],must:[13,17,27],mustafa:1,my_smil:16,mycid:[10,11],myfe:10,mysql:18,n1:11,n1c:11,n1cc2c:11,n2:11,n:[2,9,10,11,13,16,23],name:[8,9,13,17,20,22,23,27],name_typ:10,naproxen:10,nar:[2,7],nasal:10,nation:[1,17],nativ:[13,23,27],natur:17,naturalproduct:17,navig:27,nbk5330:17,nc:[9,11,16],ncbi:[7,9,10,11,17],nci:[17,23],ncit:17,ncitbrows:17,ncollect:27,ndfi4chem:20,necessari:27,necessit:13,necrosi:7,need:[11,13,18,19,20,23,27],neg:22,neighbor:10,nequim:17,net:17,netherland:17,network:[17,23],never:26,newlin:[9,16,18],nexaf:10,next:[11,16,18,27],nextmov:17,nextmovesoftwar:17,nextprot:17,nf:17,nfdi4chem:[4,17,20],niaid:17,nice:[17,23],nicer:23,nicola:[1,3],night:10,nih:[7,9,10,11,17,23],niosh:17,nist:[17,27],nite:17,nitrat:23,nl:17,nlm:[7,9,10,11,17],nm:[17,27],nmr:13,nn:9,no3:23,noaa:17,noinspect:27,nomenclatur:[1,17],non:[9,10,27],none:[6,17],normal:[4,6,20,23],north:1,notat:[6,9,11,17,18,20],note:[6,9,10,11,13,17,23],notebook:[6,9,10,11,14,15,16,17,18,19,23],notepad:18,noteworthi:9,novaf:10,novic:[7,27],now:[19,26,27],np:27,npatla:17,npf403:17,npg:17,npoint:27,ns00079374:10,nsc106567:10,nsc33634:10,nsc759616:10,nsc:10,nuanc:20,nucleic:[2,7,17],number:[6,13,17,18,27],numer:[18,27],numpi:27,o04281:6,o1:11,o2:9,o3:9,o:[9,10,11,16,23],ob:16,obconvers:16,obj:6,object:[6,11,13,14,18,19],obmol:16,obophenotyp:17,obtain:16,obviou:[13,27],oc1:[10,11],occup:17,occurr:17,ocean:17,oet:7,off:10,offici:27,often:[10,27],ol:10,olefin:6,omim:17,onc:[6,27],one:[4,6,7,9,11,13,17,18,23,27],onedr:18,onli:[9,11,13,18,23,27],onlin:[5,6,7,17,21],ontolog:[4,7,17],op:18,open:[9,13,14,17,18,27],openbabel:16,opentarget:17,oper:[9,13,18,23,27],opposit:6,optic:27,option:[9,11,18,19,23],orang:[10,17],orcid:13,order:[4,9,13,17,18,23],org:[2,6,7,13,16,17,19,22,23,27],organ:[4,7,13,17,18,23,27],organisation_id:17,orient:27,origin:[13,18,27],ornex:10,osrd:27,other:[0,4,5,7,9,10,13,15,17,18,19,20,22,27],otherwis:26,otrinol:10,our:[12,13,14,17],out:[6,10,13,17,18,20,23],outcom:[6,9,10,11,16,17,18,19,23,27],outlin:13,output:[1,9,11,13,19,22,23,27],over:[6,17,19],overal:[12,13,22],overview:20,own:[13,17,27],owner:27,ownership:13,p00184:7,p1654:10,p450:7,p:[23,27],pac199668122193:6,pac:[2,6,13,19],pack:11,packag:17,page:[2,6,7,9,13,14,17,18,20,27],pair:[13,27],panther:17,pantherdb:17,paper:[7,13,17,19,23,27],paradigm:14,paramet:[9,11,13,27],parenthes:27,pars:17,part:[8,13,14,19,22,23],partial:[10,19],particular:[4,7,9,20],particularli:18,password:17,patent:7,path:[6,11,18,19,23,27],pathbank:17,pathogen:17,pathwai:[2,7,17],pattern:23,paul:[2,7],pawli:1,pdb:17,pdf:6,peak:13,pediacar:10,pentahydr:22,peopl:[10,13,20,27],peptid:17,per:[9,17],perform:[17,27],perhap:11,period:[17,18],persist:13,person:13,perspect:19,pfam:17,pharm:17,pharmaceut:10,pharmaci:10,pharmacolog:17,pharmacopeia:10,pharmacopoeia:10,pharmakon1600:10,pharmgkb:17,pharo:17,phd:22,phenyl:10,phenylpropan:10,php:17,physic:[13,17,27],pick:[17,18],picnic:10,pid:[4,13],piec:[18,27],pilot:17,pistoia:17,pistoiaalli:17,pka:26,pkb:26,place:13,plai:[13,19,27],plain:[6,27],plan:13,plane:6,plant:17,plantcyc:17,plantreactom:17,platform:[4,27],pleas:[6,9,12,17],plot:[18,27],plt:27,plugin:19,pm:[10,17],pmc8363119:7,pmcid:7,pmid:7,png:[6,9,10,11,13,16,22,23,27],point:[4,18,27],pointer:18,polar:9,polarimetri:13,polici:[1,9,17],pombas:17,popular:[7,9,18],portabl:[17,23],portal:17,portion:13,posit:6,possibl:[3,4,9,10,11,13],post:[11,17],potenti:13,power:[7,9],practic:[1,4,9,12,13,14,18,20],pre:27,precis:[13,17],prefer:13,prepar:[0,4,25,27],present:[0,4,6,7,18],preserv:[13,18,27],press:27,pressur:[10,17],preval:18,primari:13,primarili:13,principl:[0,1,2,4,13,20,27],print:[6,9,10,11,16,17,23,27],prioriti:27,probe:[13,17],problem:27,procedur:27,process:[4,13,14,17,18,20,27],proconsortium:17,produc:[17,27],product:[10,17],profession:[13,20],profile_typ:17,program:[6,8,9,17,18,22,23,27],programm:27,programmat:[4,9,20],programmt:17,progress:27,project:[4,12,13,14,17,20,27],prolog:9,propan:23,propano:10,propanol:10,proper:27,properti:[10,11,13,17,20],proport:27,proprietari:27,protein:[2,7,9,17],proteinatla:17,protoc:7,protocol:[2,4,5,7,13,20],proven:[4,13,17,20,27],provid:[0,4,5,6,7,9,10,11,12,13,14,16,17,19,20,23,26,27],proxim:17,pseudo:10,pseudoephedrin:10,pseudophedrin:10,psi:10,pt:6,pubchem:[2,16,18,22],pubchemrdf:9,publish:[17,27],pubm:7,pubmed_id:17,pug:[7,17],pugrest:11,pugrest_input:9,pugrest_oper:9,pugrest_output:9,pugrest_prolog:9,pugrest_url:9,pull:19,puls:13,pure:[0,1,2,6,13,14],purpos:[13,27],put:[18,19,23],pybel:16,pypi:[23,27],pyplot:27,pyprotectedmemb:27,pyshadowingnam:27,python:[4,10,11,14,15,16],q27108108:10,q:[17,23],qingliang:[2,7],qualiti:[4,17],quantit:17,quantiti:13,queri:[4,7,8,18,20,22],queryabl:13,questionnair:12,qui:17,quickli:[22,27],quit:13,quot:[17,18,27],qut5xvq:17,qwrguyrksa:16,qyr:10,r7kwy7:17,r:[4,7,10,20,27],ra:27,rai:13,ramon:1,rang:4,rank:17,rapid:27,rat:17,rather:[6,18,23,27],raw:[6,13,17,20,27],rawtitl:6,rcsb:17,rda:[1,13],rdchem:16,re:[6,9,12,13,23],reach:19,reaction:17,reactom:[7,17],read:[6,9,17,18,23],readabl:[1,4,9,13,15,20,21,27],reader:[11,27],readi:[13,15,17,27],readm:27,readstr:16,readthedoc:16,real:10,realiz:[13,22],realli:[6,22],reanalysi:27,reason:[11,18],receiv:18,recent:[13,18],receptor:17,recip:[4,5,6,9,10,11,15,16,17,20,21,23,26,27],recogn:[9,13,18,23],recommend:[6,27],record:[7,9,10,11,13,17],record_typ:[9,17],redistribut:13,reduc:[17,27],ref:27,refer:[0,4,6,10,13,16,17,20,23,27],referenc:[2,13],referencedin:6,reflect:13,refresh:18,regex:[6,23],regist:[13,17],registr:[13,17,19],registri:[17,18,27],regular:[6,23],regularli:6,rel:[6,20,22],relat:[1,7,9,10,13,15,17,20],relationship:13,releas:[6,9,10,11,16,17,23,27],relev:[0,4,7],reliabl:5,reliefmaximum:10,reluct:18,remot:17,remov:[6,9,10,16,18,23],remove_html_tag:6,repeat:4,replac:[6,27],report:[14,17,18,20],repositori:[4,5,9,13,17,22,23,27],repres:[11,13,18,23,27],represent:[4,7,9,13,17,20],republish:13,reput:17,reqdata:[6,23],reqest:9,reqimg:23,request:[6,7,8,10,11,22,23],requir:[23,27],rerun:[6,23],res2d:9,res3d:9,research:[0,1,2,5,7,13,14,17,18,19,21,26,27],reserv:27,resolut:13,resolv:[13,23],resourc:[0,1,2,4,7,9,13,14,17,19,20,22],respect:7,respons:17,response_typ:17,rest:[7,17],result:[7,9,11,17,18,20,27],retriev:[5,17,18,22,23],reus:[1,4,6,9,10,11,13,16,17,18,19,20,22,23,25,27],reusabl:[0,4,13,14,15,27],reuser:[4,13],review:[5,6,9,10,11,12,16,17,18,19,20,22,23,27],rgd:17,rhea:17,rhinalair:10,rich:13,right:[18,27],rigid:4,ripe:4,rmd:27,robert:[2,13],role:[13,17],ror:13,round:17,rout:9,routin:[17,27],row:[11,17,18],royal:17,rruff:17,rs:10,rstrip:16,rugbi:10,rugbynas:10,rule:[18,22],run:[14,18,23],rwd:17,rwth:1,rzepa:[2,13],s001620:17,s05983:6,s1:[9,16],s900006580:10,s:[2,6,7,9,10,11,13,16,17,18,19,20,23,27],sa:[6,17],saccharomyc:[7,17],safe:17,safeti:[17,20],safework:17,safeworkaustralia:17,sai:9,salicycl:27,salicyl:27,salli:27,salt:23,sam:3,same:[6,11,13,18,19],same_connect:11,same_isotop:11,same_stereo:11,same_stereo_isotop:11,sampl:[8,9,13,20,27],sample_data:27,sampler:[6,9,10,11,16,17,23,27],samuel:[1,9,27],san:1,sandbox:27,save:[9,18,27],saved_st:17,savefig:27,saw:6,scale:[0,4,17,20,23],scalfani:[1,3,16],scenario:[6,9,10,11,16,21,23],schema:[4,13,18,19],schembl33285:10,school:[4,18,19],scienc:[0,1,4,17,20,21,22,27],scientif:[2,17,27],scientist:0,scope:19,score:7,scratch:27,screen:27,scripp:17,script:[9,18,19,22,27],scrollabl:17,sdata:2,sdf:[9,13],se:17,search:[5,7,9,13,18,22,23],searchabl:17,searchcod:6,searchterm:[6,17],searchurl:17,second:9,secondari:10,secretari:27,section:[4,5,9,15,17,20,21,25,27],see:[1,6,9,12,14,17,18,19,22,23,26,27],seem:22,seen:27,segment:11,select:[13,18],semant:[20,27],semanticscholar:17,semi:13,semprex:10,send:23,sens:[10,14],sent:9,separ:[9,11,13,18,27],sequenc:[4,13,17,23],seri:4,serial:13,serv:[13,18],server:[6,18,23],servic:[7,9,13,17,18,20,21],session:16,set:[4,6,13,16,17,18,20,26,27],setoutformat:16,sever:[7,9,17],sgd:17,share:[1,4,12,13,20],sharealik:6,shift:[13,27],shoemak:[2,7],shop:27,should:[4,6,9,11,13,14,16,17,18,19,20,21,23,27],show:[6,9,13,16,17,18,27],shown:[9,10],sid:7,side:6,sigma:10,sign:10,sign_in:17,signup:17,similar:[7,27],simon:[1,27],simpl:[18,22,27],simpli:[18,27],simplic:11,simplier:26,simplifi:[9,13],sinc:22,sine:10,singl:[9,13,22,27],sinu:10,sinuf:10,siqian:[2,7],site:[1,14,17,22],situat:[18,22],six:18,size:[9,17,19],sjc:4,sk:6,skill:[6,9,10,11,14,16,17,18,19,23,27],slash:11,sleep:[9,10,11],small:[9,18],smi:[16,22],smile:[8,9,13,22,23,27],smiles_list:16,smooth:12,smr000718787:10,snfg:17,so:[6,17,18,19,27],soap:9,soc:27,societi:17,sodium:10,softwar:[17,18,27],solut:[16,27],solv:27,solvat:22,solvent:[17,27],some:[7,9,11,13,14,18,20,27],someon:23,someth:4,sonja:1,sort:19,sourc:[4,6,7,13,27],sourcet:17,southampton:1,southan:17,sp:27,space:[9,17,18],span:27,sparql:18,speak:18,spec:[13,20],speci:[17,27],special:[11,13],specialist:13,specif:[2,4,7,9,13,15,18,25,27],specifi:[9,13,27],spectral:[13,27],spectromet:27,spectrometri:17,spectrophotomet:27,spectrophotometr:27,spectroscop:[2,13,27],spectroscopi:13,spectrum1500516:10,spectrum:[13,18,27],speed:9,split:[10,11,13],spread:19,spreadsheet:[9,20,27],squib:27,src:17,srchdr:17,stage:[4,20,25],stand:9,standard:[1,4,7,10,11,13,14,17,18,20,22,23,27],start:[23,26,27],state:[7,9,10,13,27],statement:9,statu:[6,11,17,23],stdinchi:[22,23],stdinchikei:[22,23],step:[4,7,9,18],stereochemistri:[6,11],stereoisom:7,stereoisomer:6,stewardship:2,still:18,stockholm:17,stop:[18,23,27],storag:27,store:[7,9,13,17,18,27],str:6,straightforward:9,strategi:1,strength:10,string:[6,8,9,10,13,16,18,19,22,23],stringifi:18,stringio:11,strip:[6,9,10,11],structur:[4,6,7,11,13,17,18,19,20,22],stuart:[1,2,3,6,13,16,17,18,19,22,23],student:[20,22],studi:27,stuff:20,stylesheet:18,sub:6,subdirectori:19,subject:17,sublay:11,sublim:18,submit:7,subsequ:26,subset:9,substanc:[7,13,17,22],substitut:27,substructur:7,success:[17,23],sudaf:10,sudafednas:10,sudogest:10,sudomyl:10,suggest:[12,14],suit:27,suitabl:27,sulfat:22,summari:[7,9,27],sun:10,sunghwan:[1,2,3,7,9,10,11],superscript:22,suphedrin:10,suphedrine12:10,supplement:27,supplementari:27,support:[0,1,7,9,12,14,20,22,27],support_link:17,sure:[18,27],surechembl:17,surfac:9,surridg:17,surround:[6,18],suscept:18,svg:[16,17,22,23],sweden:17,swedish:17,swiss:17,symbol:[13,17,27],symptom:10,synonym:10,syntax:[8,11,20,27],system:[13,17,18,27],systemat:[4,13,23],systematicnam:23,t10:16,t14:16,t16:9,t3db:17,t8:16,t:[11,18,22,27],tab:18,tabl:[13,17,18,27],tabular:27,tag:[6,18],take:[13,14,19,27],taken:4,talk:6,tangibl:20,target:[2,4,7,10,17],task:[4,7,9,13,15,25,27],taxon:7,taxonomi:[2,7,17],teach:22,technic:18,techniqu:17,technolog:1,teeter:10,temperatur:[13,17,20],temporarili:9,ten:9,term:[0,4,7,13,17,18],terminolog:[1,6,13,20],termvers:6,test:[7,20,27],texa:1,text:[6,7,9,10,11,13,18,23,27],textedit:18,textmat:18,textual:[6,13,27],than:[6,9,11,13,18,23,26,27],thank:3,thebiogrid:17,thegencc:17,thei:[6,10,13,17,18,20,22,27],them:[4,6,12,14,17,18,22,23,27],themselv:13,therapeut:17,therefor:[4,9,19,27],thermophys:17,thesauru:17,theta:10,thi:[1,2,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,26,27],thiazol:23,thiessen:[2,7],thing:[4,20,27],think:[18,19],third_parti:17,thirti:18,those:[12,13,18],though:[6,18],thought:[14,27],thousand:18,three:[7,10,13],threshold:11,throttl:9,through:[0,1,2,7,14,15,16,18,19,27],throughoout:19,throughout:[13,20],throughput:7,thu:[13,22],tiejun:[2,7],tighter:11,time:[6,9,10,11,17,18,19,22,23,27],tin:22,tip:12,tipl:27,titl:[6,14,17,27],tn:10,tnf:7,togeth:[13,27],too:19,tool:[7,12,18,20,22,23],toolkit:27,top:27,topcar:10,topic:[6,9,10,11,16,17,18,19,20,23,27],topolog:9,total:23,toxic:17,toxicogenom:17,toxin:17,toxnet:17,tpsa:9,track:27,train:0,trajectori:17,tran:[6,11,27],trans_isomer:6,trans_izomeri:6,transfer:[7,9,13,18],transform:[4,18],translat:13,trcbd2:17,treat:9,tree:18,tri:14,triacin:10,trichloro:22,trick:17,trilitron:10,triph:10,trust:17,tsgmte:27,tsv:18,ttd:17,ttn:17,tumor:7,tussaph:10,tutori:[5,9,14,18,19,21],twelv:19,two:[7,9,10,11,18,27],txt:[9,10,11,18,27],tylenol:10,type:[4,5,6,13,16,17,19,27],typic:[6,13,17,23,27],u:27,ua:17,ucla:17,ufmg:17,uhfffaoysa:[9,23],uk:[6,17,22,23],umbrella:27,unabl:11,unambigu:17,uncompress:27,undefin:17,under:[1,6,9,10,11,13,16,17,18,19,22,23,27],understand:[1,4,6,9,10,16,17,18,19,23,27],underwai:13,unencrypt:27,unfair:20,uni:17,unicam:27,unicarbkb:17,unichem:22,unicod:18,unig:17,unii:10,union:[0,1,6,14],uniphednas:10,uniprot:17,uniqu:[7,13,20,27],unit:[10,17,20,27],univers:[1,17],universitat:1,unix:17,until:[19,23],up:[6,9,16,18,20,22,27],updat:[2,6,7,17,18,22,27],updated_at:17,upgrad:20,upon:18,url:[2,6,7,8,11,13,17,19,22,23,27],url_for_logo:17,us:[1,4,7,8,9,12,13,17,18,19,20,21,22],usabl:26,usag:[9,17,19,22],usan:10,user:[6,7,9,13,14,17,18,20,22,27],user_defined_tag:17,usernam:17,usesvg:16,usethelibrari:16,usp:10,usual:[13,17],utf:18,util:9,uvcb:17,uvvis_metadata_fig:27,v3:16,valenc:20,valid:[0,18,20,22,27],valu:[6,9,13,17,18,20,23,27],van:17,vandf:10,vari:18,variabl:[6,18,23],varieti:13,variou:[5,9,13],ve:20,vector:[17,23],vendor:27,veri:[7,10,18,19,22,27],vernacular:4,version:[6,27],vet:17,veupathdb:17,veuzhwnksa:9,via:[6,13,17,18,22,23,27],vienna:17,view:[2,6,7,9,23],vin:3,vincent:[1,16],violat:9,virut:27,visibl:13,visual:[9,27],visualis:27,vocabulari:[13,17],volatil:17,voltammetri:13,volum:[9,27],w3id:22,w4tncg:17,w:[9,10],wa:[1,13,22],wai:[4,9,11,13,14,17,18,19,20,23,27],walker:17,walph:10,want:[6,17,18,22,23],warn:11,watch:20,watched_record:17,water:[10,17,22],wavelength:27,wcms_113134:17,we:[3,6,9,10,11,13,14,16,17,19,23,27],web:[7,9,13,18,21,23],webbook:[17,27],webpag:7,websit:[0,17,18,22,23,27],weight:9,weird:18,welcom:[1,14],well:[9,13,27],were:[13,17],wfchemcookbook:[18,19],what:[4,6,9,10,14,19,20,21],whatev:13,when:[9,10,13,14,17,18,20,22,27],where:[4,6,13,17,18,21,22,27],whether:9,which:[6,7,9,10,13,17,18,27],who:[10,12,17,27],whole:[19,27],whose:[10,13],why:18,widera:1,wiki:[6,17],wikidata:[17,18],wikipedia:[6,17],wil16:[2,14],wilkinson:2,willighagen:17,window:18,within:[1,13,18,22,27],without:[18,20,27],wln:10,won:[18,27],word:[10,13],work:[1,4,11,14,17,19,20,22,23,27],workflow:[1,4,15,20],workspac:4,world:[1,10,17],worldfair:[1,14,20],worm:17,wormbas:17,wors:18,worth:9,would:[3,4,14,20,26],wqtfkv:17,write:[6,9,17,23,27],writestr:16,written:[17,18,23,27],www3:17,www:[7,16,17,27],x:[10,13,27],xdr:17,xenbas:17,xfactor:27,xhtml:18,xlabel:27,xlogp:9,xml:[6,9,13,18,22,23,27],xpath:18,xqueri:18,xslt:18,xtc:17,xunit:27,xxx:18,xy:27,xypoint:27,y1:10,y:27,ydt_wdh_mrd:17,ye:1,year:17,year_creat:17,yeast:[7,17],yeastgenom:17,yfactor:27,yl:[10,23],ylabel:27,ymdb:17,you:[4,6,9,10,11,14,16,17,19,20,22,23,27],your:[4,12,17,18,19,20],yourself:[18,27],yu:[2,7],yunit:27,z:[11,27],zaslavski:[2,7],zebrafish:17,zephrex:10,zfin:17,zh:6,zhang:[2,7],zip:13,zyrtec:10},titles:["About the IUPAC FAIR Chemistry Cookbook","About the IUPAC FAIR Chemistry Cookbook Project","Bibliography","Contributions to the Cookbook","The Joy of Cooking (FAIR data)","Sources of FAIR Chemical Data","Accessing the IUPAC Gold Book API in Python","Data Repository: PubChem","PubChem PUG-REST API","Accessing PubChem through PUG-REST - Part I","Accessing PubChem through PUG-REST: Part II","Accessing PubChem through PUG-REST: Part III","Feedback on the Cookbook","Glossary","Using the Cookbook","Manipulating Data within a Digital Environment","Computing InChIs","Finding a Findable Dataset","Importing Chemical Data into a Spreadsheet","Importing JSON Citation Data from an API into Google Sheets","FAIR Techniques for Chemical Data","Tools for working with FAIR Chemical Data","OPSIN: Open Parser for Systematic IUPAC Nomenclature","Using the OPSIN API in Python","How to use the Cookbook","Use Cases &amp; Workflows","Reuse of Curated Chemical Data","Structured UV/Vis (meta)data for small molecule characterisation"],titleterms:{"1":[6,9,10,11,16,17,18,19,23,27],"2":[6,9,10,11,16,17,18,23,27],"3":[6,9,11,16,17,18,23,27],"4":[6,9,16,23,27],"5":[6,11,23,27],"6":6,"7":11,"case":25,"float":27,"function":[6,17,27],"import":[6,9,16,18,19,23],"try":[6,23],The:[4,27],about:[0,1,23],access:[6,9,10,11,19],add:6,an:[11,19],anaconda:27,api:[6,8,9,17,19,23],ar:18,audienc:27,authent:17,babel:16,basic:9,bibliographi:2,book:6,calcul:16,call:23,charact:18,characteris:27,chemic:[5,9,10,18,20,21,26],chemistri:[0,1],citat:19,code:[6,9,27],comment:27,comput:[9,16,27],construct:9,contribut:[3,14],contributor:1,cook:4,cookbook:[0,1,3,12,14,24],creat:16,crossref:19,curat:[17,26],d:11,data:[4,5,7,9,10,15,17,18,19,20,21,23,26,27],dataset:17,definit:6,dictionari:27,digit:15,doc:27,download:6,effort:17,encod:18,end:18,environ:[15,27],excel:18,exemplar:27,extract:23,fair:[0,1,4,5,17,20,21],fairshar:17,feedback:12,file:[6,18,27],find:17,findabl:17,format:[17,18,27],formula:[11,23],from:[16,19],get:[9,10],given:10,glossari:[13,27],gold:6,googl:[18,19],have:17,hierarchi:27,how:24,i:9,ident:11,ii:10,iii:11,imag:23,inchi:[11,16],input:11,instal:27,its:6,iupac:[0,1,6,22],joi:4,json:[6,19],jupyt:27,line:18,list:16,load:17,make:17,manipul:15,meta:27,method:27,microsoft:18,modul:16,molecul:[16,27],molecular:[9,11,16],name:10,need:[6,9],nomenclatur:22,notebook:27,object:[16,27],open:[16,22],opsin:[22,23],other:[6,23],output:17,packag:[6,9,23,27],parser:22,part:[9,10,11],perform:11,present:17,project:1,properti:9,pubchem:[7,8,9,10,11,17],pug:[8,9,10,11],python:[6,9,17,23,27],queri:[11,23],rdkit:16,recip:14,refer:7,report:27,repositori:7,request:[9,17],rest:[8,9,10,11],retriev:[6,9],reus:26,run:[9,27],scenario:17,search:[6,11,17],share:17,sheet:[18,19],similar:11,small:27,smile:[11,16],sourc:[5,17],spreadsheet:18,step:[6,17,23],string:[11,27],structur:[9,10,27],substanc:23,substructur:11,summari:[18,19],superstructur:11,syntax:9,systemat:22,target:27,techniqu:20,term:[6,27],theme:4,thi:9,through:[9,10,11],tool:[21,27],tutori:7,type:18,url:9,us:[6,10,11,14,16,23,24,25,27],uv:27,variabl:27,vi:27,virtual:27,what:[7,18,27],within:15,wordfair:1,work:[18,21],workflow:25,you:18,your:27}})
\ No newline at end of file