Hello all, Is it possible to optimize multiple conformation with constraint using more that one thread (core)? I have following code:
Chem.rdDistGeom.EmbedMultipleConfs(mol, numConfs=100, numThreads=10) ffps = ChemicalForceFields.MMFFGetMoleculeProperties(mol) ff = ChemicalForceFields.MMFFGetMoleculeForceField(mol, ffps, confId=confid, ignoreInterfragInteractions=False) ff.MMFFAddDistanceConstraint(1, 2, False, 1.2, 1.55, 1e05) res=ff.Minimize(maxIts=500) which generate initial structures in parallel fashion but then optimize one by one. I found in AllChem interesting function AllChem.MMFFOptimizeMoleculeConfs which can optimize all conformers using many threads but how to combine this with constraints? Best regards, Rafał _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
