Hi Tim, You have SplitMolByPDBChainId and *Residue http://rdkit.org/docs/source/rdkit.Chem.rdmolops.html#rdkit.Chem.rdmolops.SplitMolByPDBChainId They are moderately useful to be honest, but they work as advertised. I would prefer more consistent way like mol.GetChains() or mol.GetResidues(), but we have no such option unfortunately.
Best, Maciek ---- Pozdrawiam, | Best regards, Maciek Wójcikowski [email protected] czw., 23 lip 2020 o 16:41 Tim Dudgeon <[email protected]> napisał(a): > RDKit can read PDB files but is there any functionality to work with the > resulting molecule at the chain and residue level? > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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