17 for l
in ligands.get_children():
22 for pa
in protein_atoms:
23 for la
in ligand_atoms:
27 score += ps.evaluate((pa, la),
None)
28 print "score for ", l.get_name(),
"is", score
void set_check_level(CheckLevel tf)
Control runtime checks in the code.
std::string get_example_path(std::string file_name)
Return the path to installed example data for this module.
double get_distance(XYZR a, XYZR b)
Compute the sphere distance between a and b.
Hierarchies get_by_type(Hierarchy mhd, GetByType t)
Hierarchy read_mol2(base::TextInput mol2_file, kernel::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 read_pdb(base::TextInput input, int model, Hierarchy h)
Class for storing model, its restraints, constraints, and particles.