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 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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