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)
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
std::string get_example_path(std::string file_name)
Return the full path to one of this module's example files.
double get_distance(XYZR a, XYZR b)
Compute the sphere distance between a and b.
void read_pdb(TextInput input, int model, Hierarchy h)
Class for storing model, its restraints, constraints, and particles.
Hierarchy read_mol2(TextInput mol2_file, Model *model, Mol2Selector *mol2sel=nullptr)
Create a hierarchy from a Mol2 file.
A decorator for a particle with x,y,z coordinates.
void add_protein_ligand_score_data(Hierarchy h)
Functionality for loading, creating, manipulating and scoring atomic structures.
void set_check_level(CheckLevel tf)
Control runtime checks in the code.