Re: [Rdkit-discuss] MCS aligned depiction

2018-11-04 Thread Greg Landrum
Hi Marton, This is a tricky one because the code is actually doing the right thing. For situations where you have molecules that differ from each other only in atom or bond types, I'd suggest using some of the fuzzy MCS functionality that the RDKit provides. In your case you could tell the MCS cod

[Rdkit-discuss] MCS aligned depiction

2018-10-25 Thread Márton Vass
Hi all, I'm trying to draw two similar molecules with slightly different scaffolds in the same orientation. I can't define a pattern to use for GenerateDepictionMatching2DStructure, so I was instead trying to get the MCS of the two molecules, get the coordinates of the MCS from the first molecule,