Re: [Rdkit-discuss] issue with V3000 SD files containing enhanced stereochemistry information

2022-04-04 Thread Dan Nealschneider
Giovanni - Thanks for reporting this! I've heard a report like this, but in that instance the reporter wasn't able to share the structure. Would you mind creating an issue on the RDKit github issues page and attaching your problematic structure? Please add it as an attachment - my hunch from those

[Rdkit-discuss] issue with V3000 SD files containing enhanced stereochemistry information

2022-04-04 Thread Giovanni Tricarico
Hello, I am trying to process V3000 MolBlock's from some SD files, and I seem to encounter issues when enhanced stereochemistry information is present, depending on the source of the SD file. To test that the molecule to SDF and back conversion within rdkit was working OK, I ran this code: