On Jun 19, 2017, at 16:39, Maciek Wójcikowski <mac...@wojcikowski.pl> wrote: > > I'm trying to get back the ECFP environments, most preferably as smiles. So > it's literally a list of connected atoms. > > The dumb solution goes as follows: > > def submol(mol, idxs):
Perhaps you want Chem.MolFragmentToSmiles(mol, atomsToUse=idxs)? http://www.rdkit.org/docs-beta/api/rdkit.Chem.rdmolfiles-module.html#MolFragmentToSmiles Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
