Show how to score a number of ligand conformations loaded from a file against a protein loaded from a pdb.
5 from __future__
import print_function
14 protein_atoms = IMP.atom.get_by_type(protein, IMP.atom.ATOM_TYPE)
21 for cl
in ligands.get_children():
25 ligand_atoms = IMP.atom.get_by_type(cl, IMP.atom.ATOM_TYPE)
26 for pa
in protein_atoms:
27 for la
in ligand_atoms:
31 score += ps.evaluate_index(m,
32 (pa.get_particle_index(),
33 la.get_particle_index()),
None)
34 print(
"score for ", cl.get_name(),
"is", score)