En 29 de octubre de 2019 10:10, en 10:10, Alfredo Quevedo <alfre...@fcq.unc.edu.ar> escribió: >Good morning, > >I am trying to manually set/change the stereochemistry of a chiral >center of a molecule, and I cant understand how to set the >CHI_TETRAHEDRAL_CW/CHI_TETRAHEDRAL_CCW tag on a certain atom. So far my > >script does the following: > >----- >from rdkit import Chem >from rdkit.Chem import AllChem > >molecule='C[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@H](NCc2ccc3c(c2)OCO3)c2ncc[nH]2)nn1' > >molecule_smiles=Chem.MolFromSmiles(molecule) >chiralty=Chem.FindMolChiralCenters(molecule_smiles) >centers=len(chiralty) > >for i in range(centers): > current_center=chiralty[i][1] > print(current_center) > center_to_change=chiralty[i][0] > print(center_to_change) > > >for a in molecule_smiles.GetAtoms(): > print(a.GetChiralTag()) > >---- > >executing the above mentioned script I can see that the molecule has 2 >chiral centers, the first one on index 1, which is S, and the second >one, with index 19, which is R. Both chiral tags are set to: >CHI_TETRAHEDRAL_CW. now, I want to manually change the configuration of > >index 19 to S, so I want to change its tag to CHI_TETRAHEDRAL_CCW. > >Which would be the command to set this tag and how is the index >indicated? > >thanks in advance for the help, > >kind regards > >Alfredo > > > >-- >********************************************************* >Prof. Dr. Mario Alfredo Quevedo.- >Laboratorio de Química Medicinal.- >Dpto. de Ciencias Farmacéuticas - >Fac. de Ciencias Químicas- >Universidad Nacional Córdoba.- >5000 Córdoba, Argentina >TE: +54 351 5353865 Int: 53355
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