Thanks a lot Paolo. Christos
Christos Kannas Research Software Engineer (Cheminformatics) [image: View Christos Kannas's profile on LinkedIn] <http://cy.linkedin.com/in/christoskannas> On Fri, 26 Mar 2021 at 16:01, Paolo Tosco <paolo.tosco.m...@gmail.com> wrote: > 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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