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
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