Re: [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du'

Thanks Paolo, this works brilliantly. Let's hope astatine inhibitors won't gain in popularity  Best, Jenke From: Paolo Tosco Sent: 30 October 2019 13:25 To: SCHEEN Jenke ; RDKit Discuss Subject: Re: [Rdkit-discuss] fingerprint a molecule with pseudoatoms

[Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du'

Hi RDKitters, I'm trying to use rdkit to generate molecular fingerprints (such as AP or ECFP) on molecules that have non-interactive pseudoatoms ('dummy atoms', denoted by Du). I attached a sample PDB file containing the dummy atoms on positions 21-24. Reading this file

[Rdkit-discuss] DeleteSubstructs using an MCS object

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