Re: [Rdkit-discuss] Atom coordinates from PDB-file

Hi Illimar, if you are familiar with pandas DataFrames, then I would also recommend BioPandas for this: https://github.com/rasbt/biopandas Cheers, Jose Manuel On 26.02.19 00:05, Stéphane Téletchéa wrote: Hi all, Le 25/02/2019 à 12:38, Lukas Pravda a écrit : Hi Illimar, If you need to acc

Re: [Rdkit-discuss] Atom coordinates from PDB-file

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 straig

Re: [Rdkit-discuss] Atom coordinates from PDB-file

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 Pravd

[Rdkit-discuss] Atom coordinates from PDB-file

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