Hi all,
Le 25/02/2019 à 12:38, Lukas Pravda a écrit :
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
To pick certains atoms on a PDB file, I'd go for biopython's Bio.PDB ->
https://biopython.org/wiki/The_Biopython_Structural_Bioinformatics_FAQ
HTH,
Stéphane
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