Re: [Rdkit-discuss] Mapping back Maximum Common Subgraph

On Thu, Feb 25, 2016 at 2:16 AM, Brian Kelley wrote: > It is hard to tell if this is a bug or not, however: > > atomCompare=rdFMCS.AtomCompare.CompareAny, > bondCompare=rdFMCS.BondCompare.CompareAny, > > Means that any atom matches

[Rdkit-discuss] Mapping back Maximum Common Subgraph

Hi There, I have calculated the Maximum Common Subgraph (MCS) between the attached mol2 molecules. The MCS seems to be successfully found but if I try to map it back to the original molecules I cannot found the common subgraph in one of the two molecule. My script is: from rdkit import Chem