Dear all,
The 2D structure drawing code
from rdkit import Chem
from rdkit.Chem import rdCoordGen
m =
Chem.MolFromSmiles('CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5')
template = Chem.MolFromMolFile('template.mol')
params = rdCoordGen.CoordGenParams()
params.SetTemplat
Hi Adam,
By default the RDKit picks the locations to do wedging. There's no built-in
function to reapply the wedging from an input mol file (we probably should
add this), but you can find a good one here, as part of the ChEMBL
structure pipeline:
https://github.com/chembl/ChEMBL_Structure_Pipeline
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