[Rdkit-discuss] Read only first model of a pdb-file

[Illimar H. R. <Ill...@ui...>]

Hey, RDKitters!


I am currently trying to figure out how to only read in the first model of a pdb-file. I've designed a script that performs calculations on a per-atom basis, and this is very slow when it tries to account for multiple models, for example with a NMR-structure.


my code is structured something like this:


prot = Chem.MolFromPDBFile(prot_cofac, sanitize = False)


for atom in prot.GetAtoms():

    property = atom.GetProp("property)

    etc.


Hope to hear from you soon


Illimar Rekand
Ph.D. candidate,
Brenk-lab, Haug-lab
Department of Biomedicine
Department of Chemistry
University of Bergen