[Rdkit-discuss] Clustering changes conformer ID?

Hi guys, Does clustering change conformer ID? See code below: from rdkit import Chem from rdkit.Chem import AllChem, TorsionFingerprints from rdkit.ML.Cluster import Butina mh = Chem.AddHs(Chem.MolFromSmiles('OCCCN')) AllChem.EmbedMultipleConfs(mh, numConfs=5, maxAttempts=1000,

Re: [Rdkit-discuss] RemoveConformer()

Hey Omar, Thanks! I was trying to write some codes for fieltering purposes (therefore need to remove certain conformers). This helps a lot. Appreciate it! Best, Leon On Fri, Nov 22, 2019 at 5:19 PM Omar H94 wrote: > Hi Leon, > > To access the conformers of the molecule, try