Re: [Rdkit-discuss] Atom coordinates from PDB-file
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Re: [Rdkit-discuss] Atom coordinates from PDB-file
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From: Stéphane T. <ste...@un...> - 2019-02-25 23:31:27
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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 -- Lecturer, UFIP, UMR 6286 CNRS, Team Protein Design In Silico UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France Tél : +33 251 125 636 / Fax : +33 251 125 632 http://www.ufip.univ-nantes.fr/ - http://www.steletch.org |
