add MPro structures and notebook

volkamerlab / plipify

MIT License

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add MPro structures and notebook #2

Closed fritzfra closed 4 years ago

fritzfra commented 4 years ago

Description

Added MPro structures to repository Added Plipify notebook Added pre-defined residue file

Todos

MPro structures are used in Plipify notebook
Notebook with fingerprints was created
Next: move functions out of the notebook

Status

In Progress

jaimergp commented 4 years ago

from plipify.core import Structure
from plipify.fingerprints import MappedFingerprint

s = Structure.from_pdbfile("data/diamond_xchem_screen_mpro_all_pdbs/Mpro-x0072.pdb", only_ligands=["LIG"])
fpf = MappedFingerprint(residues)
s.binding_sites
sum(fpf.calculate(s))