search

epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
291 stars 100 forks source link

Indigo-inchi overrides default behavior of inchi #333

Open ypevzner opened 3 years ago

ypevzner commented 3 years ago

X2I030F8RY_inchi.txt Hello, When using IndigoInchi's getInchi function on these structures a non-standard inchi is generated even when no options are specified. Using inchi executable directly on these structures with default parameters results in standard inchi. I would expect same behavior when generating inchi using IndigoInchi. Thank you.

trchutka commented 1 year ago

Hello, I've run into this issue recently as well, seems to occur most commonly when the MOL text contains stereochemistry information, but the chiral flag is not set. I've attached one such problematic file, if it helps: mol.txt

Are there any plans to address this soon?