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 operations. Cheers, p. On Fri, Mar 26, 2021 at 1:15 PM Christos Kannas <chriskan...@gmail.com> wrote: > 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, > the process hangs. > > Here is a notebook showing the issue > https://nbviewer.jupyter.org/gist/CKannas/d54bb5ab0fa3c964086c75f18250ddac > > Is there any workaround for this? > Looking for a solution to stop the computation in a graceful manner. > > Thanks, > > Christos > > Christos Kannas > > Research Software Engineer (Cheminformatics) > > [image: View Christos Kannas's profile on LinkedIn] > <http://cy.linkedin.com/in/christoskannas> > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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