Hi Illimar, If you need to access coordinates without creating conformer object do you really need to use rdkit I the first place? PDB file is column based format, so extracting coordinates for atoms for example with python is very straightforward.
Lukas -------------------------- Lukas Pravda, Ph.D. Bioinformatician/Scientific Programmer Protein Data Bank in Europe (PDBe) European Bioinformatics Institute (EMBL-EBI) Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD United Kingdom On 25/02/2019, 10:11, "Illimar Hugo Rekand" <[email protected]> wrote: Hello, I am currently trying to access the xyz-coordinates for specific atoms (in a loop) from a .PDB-file. Is there an easy way to do this without creating a conformer of the molecule? all the best, Illimar Rekand Ph.D. Candidate Department of Biomedicine University of Bergen _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
