ChemOnomatopist is a tool to derive IUPAC systematic names for chemical structures:
$ echo C=C1C=CC=C1 | chemonomatopist
C=C1C=CC=C1 5-methylidenecyclopenta-1,3-diene
ChemOnomatopist analyses chemical graphs to determine IUPAC names according to the Nomenclature of Organic Chemistry. IUPAC Recommendations and Preferred Names 2013, also known as the Blue Book.
ChemOnomatopist is written in Perl. The easiest way to install it is using Dist::Zilla:
$ git clone https://github.com/merkys/ChemOnomatopist
$ dzil install
This tool is under development. Support for the variety of organic chemical compounds is underway. Currently ChemOnomatopist supports:
- Branched acyclic compounds
- Monocycles and monospiro compounds
- Bicyclic compounds
- Regular polycylic aromatic hydrocarbons (polyacenes, polyaphenes, xanthenes and others)
Issues known to produce names deviating from IUPAC guidelines:
- Possibly incorrect seniority for tert substituents (Blue Book is not quite clear about them)
- Incorrect addition/omission of unambiguous locants and parentheses
- Monocycles with multiple substituents are sometimes named incorrectly
- Linear hetero compounds composed of repeating units are usually named incorrectly
- Miglė Urbonaitė
ChemOnomatopist is free software licensed under BSD-3-Clause license.