Hi Angelica,
if torsion_lists is the tuple of of (non_ring, ring) torsion lists in mol:
torsion_lists = TorsionFingerprints.CalculateTorsionLists(mol)
you can get the same list where the atom index is replaced by a
(PDB_atom_serial, PDB_atom_name) tuple as follows:
torsion_lists_sn =
I’m trying to use the module
rdkit.Chem.TorsionFingerprints.CalculateTorsionLists to print out a list of
torsions. I pass in a PDB file using Chem.MolFromPDBFile, and would ideally
like the torsion list to specify the atoms using the atom names and/or numbers
from the PDB file. Right now I get
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