Hi Jenke,
The reason why the resulting molecule contains no atoms is that the
3,5-dichlorophenyl substituent matches twice the 3-chlorophenyl
substructure. If you look at the deleteSubstructs() code in
ChemTransforms.cpp you may see that the atoms deleted from the main
structures are the uni
Hi all,
I'm trying to remove the MCS between two molecules (attached, 02.pdb and
12.pdb) using rdFMCS.FindMCS and AllChem.DeleteSubstructs using the following
code:
#
from rdkit import Chem
from rdkit.Chem import AllChem, rdmolfiles, rdFMCS
#
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