Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True

Thanks a lot Paolo. Christos Christos Kannas Research Software Engineer (Cheminformatics) [image: View Christos Kannas's profile on LinkedIn] On Fri, 26 Mar 2021 at 16:01, Paolo Tosco wrote: > Hi Christos, > > this is a possible workaround that

Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True

Hi Christos, this is a possible workaround that will address your current problem: https://gist.github.com/ptosco/863cb55ace485c6664c21c244b2ca10a A better solution would be to implement in the C++ layer a callback or timeout similarly to MCS and other similar, potentially time consuming

[Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True

Hi, Long story short, I'm using rdChiral to extract reaction templates from Reaction SMILES. I've found an issue with substructure matching when using a large molecule, a large pattern, having lots of chiral centers and the HasSubstructMatch & GetSubstructMatches have useChirality set to True,