IMP  2.0.1
The Integrative Modeling Platform
score_protein_with_ligand.py
1 ## \example atom/score_protein_with_ligand.py
2 ## Show how to score a number of ligand conformations loaded from a file against a protein loaded from a pdb.
3 
4 import IMP.atom
5 
6 m = IMP.Model()
7 IMP.base.set_check_level(IMP.base.NONE)
8 protein= IMP.atom.read_pdb(IMP.atom.get_example_path('1d3d-protein.pdb'), m)
9 protein_atoms= IMP.atom.get_by_type(protein, IMP.atom.ATOM_TYPE)
10 ligands= IMP.atom.read_mol2(IMP.atom.get_example_path('1d3d-ligands.mol2'), m)
11 # create the score which applies to a pair of atoms
13 ps.set_was_used(True)
14 # label each atom of the protein with the type needed for scoring
16 for l in ligands.get_children():
17  # compute the atom type for each ligand atom
19  score=0
20  ligand_atoms= IMP.atom.get_by_type(l, IMP.atom.ATOM_TYPE)
21  for pa in protein_atoms:
22  for la in ligand_atoms:
23  # check if the atoms are close enough together
25  # score one pair of atoms
26  score+= ps.evaluate((pa, la), None)
27  print "score for ", l.get_name(), "is", score