Hi folks,
This looks as if HasSubstructMatch should return TRUE, so why is it FALSE?
[Python 3.6, RDKit 2017.09.3]
from rdkit import Chem
from rdkit.Chem import Draw
patt =
Chem.MolFromSmarts("[*,#1]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](\[*,#1])=[#7]\[#6]-1=[#6]-[#6](-[*,#1])=[#6](-[*,#1])-[#6]=[#6]1-[*,#1]")
mol = Chem.MolFromSmiles("O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4")
fig = Draw.MolToMPL(patt)
fig2 = Draw.MolToMPL(mol)
mol.HasSubstructMatch(patt)
#why is this FALSE ?
Cheers,
Steve
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
