Hi RDKitters,
I would like to consider parts of a conformation rigid (fixed dihedral
angles) during minimization
My end goal would be to generate only ring conformations starting with
valid 3D molecules.
I can already consider a specific dihedral angle as rigid:
from rdkit import Chem
from
Hi Jose
I have a similar problem, but I look for dihedrals between
aromatic/unsaturated rings:
rotatable_ring_bonds=Chem.MolFromSmarts("[!$(*#*)]-!@[!$(*#*)]")
rotatable_matches=mol.GetSubstructMatches(rotatable_ring_bonds)
rotatable=set() #set of sorted indices of the rotatable bonds
for bond in
Hi Paolo, Michal,
thanks for your replies!
I don't want to freeze only linkers between saturated rings, but also
'side chains' so I went with Paolo's snippet to get the maximum amount
of torsions.
Then I filtered the torsions having either:
- at least 2 atoms in the same ring
- at least 1
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