chembl/FPSim2

substructure SMARTS matching

mmagithub opened this issue · 1 comments

mmagithub commented

Hi,
I am wondering if FPSim2 supports substructure search by SMARTS patterns ?

Thanks

eloyfelix commented

FPSim2 is not supporting substructure search by SMARTS patterns. You may find useful the RDKit SubstructuLibrary

https://www.rdkit.org/docs/source/rdkit.Chem.rdSubstructLibrary.html