feature suggest, DataWarrior idcode format

[nbehrnd]

• This is a feature request

Environment Information

Open Babel version: 3.1.0
Operating system and version: Linux Debian 10

Expected Behavior

I would like to suggest the idcode format internally used by DataWarrior to be added to the cheminformatics formats read / written by Open Babel.

Actual Behavior

The format is missing.

Steps to Reproduce

DataWarrior is a program freely available and used to compute and manage chemical structures and properties. Examples of functions offered by DataWarrior include the determination of molecular mass, cLogP, small ring count, similarity searches, PCA, simplification to Murcko scaffold and skeleton, SAR-tables. The program stores information as .dwar files (example attached) in plain ASCII, where chemical structures are written as idcodes.

Thomas Sander describes these strings as «a very compact text representation of a molecule [...] somewhat comparable to an isomeric SMARTS» (reference). For example, the three isomers of tartaric acid, O[C@H]([C@H](C(O)=O)O)C(O)=O (2R, 3R), O[C@@H]([C@@H](C(O)=O)O)C(O)=O (2S, 3S) and O[C@H]([C@@H](C(O)=O)O)C(O)=O (2R, 3S) are described as dedF@@PfFTf{nZjfSET@, dedF@@PfFTf{nZjfSIR@ and dedF@@PfFTf{nZjfSIT@, respectively.

File idcodes_examples.txt equally attached compiles some molecules tested.

According to Thomas Sander (loc. cit.) the use of idcodes and their implementation into other programs is permitted (e.g., LigandScout) and is part of the actively developed OpenChemLib project on GitHub.

test.dwar.txt
idcodes_examples.txt

[nbehrnd]

About two years after the initial post to suggest the addition of DataWarrior's idcode, openbabel 3.1.1 apparently does not offer this as input/output format, too. I would like to renew the request.