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djb-rwth authored Nov 11, 2024
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- [INCHI-1-SRC](#inchi-1-src)
- [INCHI-1-SRC](#inchi-1-src-1)
- [Images](#images)
- [Version 1.07.1 (09/08/2024)](#version-1071-09082024)
- [Using precompiled binaries](#using-precompiled-binaries)
- [Compiling `InChI v.1.07` from source](#compiling-inchi-v107-from-source)
- [Compiling from source](#compiling-from-source)
- [Known issues](#known-issues)
- [Optional features](#optional-features)
- [Experimental features under development](#experimental-features-under-development)
- [References](#references)

## What is InChI

Expand Down Expand Up @@ -99,18 +97,6 @@ The [INCHI-1-TEST](https://github.com/IUPAC-InChI/InChI/tree/main/INCHI-1-TEST)

The [Images](https://github.com/IUPAC-InChI/InChI/tree/main/Images) subfolder contains the images used in this readme.

## Version 1.07.1 (09/08/2024)

- 64-bit `makefile` now supports native/default MacOS<sup>&reg;</sup> `Clang` compiler
- `AuxInfo`s in `CLI` version of `InChI` are now identical to `v1.06`
- [Intel<sup>&reg;</sup> oneAPI DPC++/C++](https://www.intel.com/content/www/us/en/developer/tools/oneapi/dpc-compiler.html) compiler can now be used with Microsoft<sup>&reg;</sup> `Visual Studio` solutions/projects on Microsoft<sup>&reg;</sup> Windows
- ["Replace memchr() check with a new function to check the element group"](https://github.com/IUPAC-InChI/InChI/pull/36) pull request merged
- ["Faster Element Symbol Handling"](https://github.com/IUPAC-InChI/InChI/pull/31) pull request merged
- ["replace all instances of old license text. Fixes #33"](https://github.com/IUPAC-InChI/InChI/pull/34) pull request merged
- ["Issues with InChI I/O with /FixedH / Issue #27](https://github.com/IUPAC-InChI/InChI/issues/27) and ["Seqmentation fault in inchi-1.exe with /InChI2InChI validation / Issue #28](https://github.com/IUPAC-InChI/InChI/issues/28) have been fixed
- Addressing <code>Google<sup>&reg;</sup> oss-fuzz</code> issues
- Minor bugs fixes

## Using precompiled binaries

64-bit and 32-bit precompiled binaries (executable, `.dll/.so` and ELF files) are located in the following folders:
Expand Down Expand Up @@ -215,7 +201,7 @@ The [Images](https://github.com/IUPAC-InChI/InChI/tree/main/Images) subfolder co
Precompiled binaries for <strong>MacOS<sup>&reg;</sup></strong> (i.e. <code>.app</code> executables and <code>.dylib</code> libraries) will be provided very soon. Until then, please note that <code>InChI</code> can now be <a href="#compiling-inchi-v107-from-source">compiled from source</a> on <strong>MacOS<sup>&reg;</sup></strong> using native/default <code>Clang</code> or <code>GCC</code> (if installed).
<br />

## Compiling `InChI v.1.07` from source
## Compiling from source

**Microsoft<sup>&reg;</sup> Windows**:
Solution/project files for Microsoft<sup>&reg;</sup> `Visual C++ (MSVC)/Clang/LLVM` and Intel<sup>&reg;</sup> `oneAPI DPC++/C++ Compiler` are provided for both command line and API versions of `InChI v.1.07`. The solution/project files are located in the following folders:
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- In command line version:
- <em>32-bit</em> <code>Microsoft<sup>&reg;</sup> Visual Studio C++ (MSVC) Win32</code> compiler-specific issue with the following options:
- *32-bit* <code>Microsoft<sup>&reg;</sup> Visual Studio C++ (MSVC) Win32</code> compiler-specific issue with the following options:
- `AMI` Allow multiple input files (wildcards supported)
- `AMIOutStd` Write output to stdout (in AMI mode)
- `AMILogStd` Write log to stderr (in AMI mode)
- `AMIPrbNone` Suppress creation of problem files (in AMI mode)
<!--
- `MERGE` Use bMergeAllInputStructures
- `DSB` Use REQ_MODE_NO_ALT_SBONDS
- `NOHDR` Use bNoStructLabels
- `NOUUSB` Use REQ_MODE_SB_IGN_ALL_UU
- `NOUUSC` Use REQ_MODE_SC_IGN_ALL_UU
- `FixRad` Set bFixAdjacentRad
- `DoneOnly` Set bIgnoreUnchanged
- `DISCONSALT:0|1` Set bDisconnectSalts
- `DISCONMETAL:0|1` Set bDisconnectCoord
- `DISCONMETALCHKVAL:0|1` Set bDisconnectCoordChkVal
- `RECONMETAL:0|1` Set bReconnectCoord
- `MERGESALTTG:0|1` Set bMergeSaltTGroups
- `UNCHARGEDACIDS:0|1` Set bUnchargedAcidTaut
- `ACIDTAUT:0|1|2` Set bAcidTautomerism
- `AUXINFO:0|1|2` Set AuxInfo print options
- `SDFID` ...
- `PLAINP` ....
- `ANNPLAIN` ....
-->
- In API/`.dll`/`.so` version:
- `PT_22_00` Account for PT_22_00 tautomerism (experimental)
- `PT_16_00` Account for PT_16_00 tautomerism (experimental)
- `PT_06_00` Account for PT_06_00 tautomerism (experimental)
- `PT_39_00` Account for PT_39_00 tautomerism (experimental)
- `PT_13_00` Account for PT_13_00 tautomerism (experimental)
- `PT_18_00` Account for PT_18_00 tautomerism (experimental)
- `Polymers105` Allow processing of polymers (experimental, legacy mode of v. 1.05)
- `KET` Consider keto-enol tautomerism (experimental)
- `15T` Consider 1,5-tautomerism (experimental)
- `PT_06_00` Consider 1,3 heteroatom shift (experimental)
- `PT_13_00` Consider keten-ynol exchange (experimental)
- `PT_16_00` Consider nitroso-oxime tautomerism (experimental)
- `PT_18_00` Consider cyanic/iso-cyanic acids (experimental)
- `PT_22_00` Consider imine/amine tautomerism (experimental)
- `PT_39_00` Consider nitrone/azoxy or Behrend rearrangement (experimental)
- `Polymers105` Allow processing of polymers (experimental, legacy mode of v. 1.05)
- `NoEdits` Disable polymer CRU frame shift and folding
- `NPZz` Allow non-polymer-related Zz atoms (pseudo element placeholders)
- `SAtZz` Allow stereo at atoms connected to Zz(default: disabled)
- `InChI2Struct` Test mode: Mol/SDfile -> InChI -> Structure -> (InChI+AuxInfo) -- produces `Fatal Error (2)3` just like in `InChI v.1.06`
- `InChI2InChI` Convert Convert InChI string(s) into InChI string(s) -- produces `Fatal Error(2)3` just like in `InChI v.1.06`
- `NPZz` Allow non-polymer-related Zz atoms (pseudo element placeholders)
- `SAtZz` Allow stereo at atoms connected to Zz (default: disabled)
- `InChI2Struct`Test mode: Mol/SDfile -> InChI -> Structure -> (InChI+AuxInfo) -- produces `Fatal Error (2)3` just like in `InChI v.1.06`
- `InChI2InChI` Convert InChI string(s) into InChI string(s) -- produces `Fatal Error(2)3` just like in `InChI v.1.06`
Please refrain from using the above mentioned options as they might not function properly, or will not be recognised. Regular updates with regard to their functionality will be posted on this page.

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