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" <illimar.rek...@uib.no> 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
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