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IMP Reference Guide  2.20.2
The Integrative Modeling Platform
protein_ligand_score.h File Reference

Functions to score protein-ligand interactions. More...

#include <IMP/atom/atom_config.h>
#include "Hierarchy.h"
#include <IMP/core/StatisticalPairScore.h>
#include <IMP/Model.h>
#include <IMP/Particle.h>
#include <IMP/Restraint.h>
#include <IMP/PairScore.h>
#include <IMP/container/PairsRestraint.h>
#include <IMP/algebra/Vector3D.h>
#include <IMP/file.h>
#include <limits>
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Classes

class  IMP::atom::ProteinLigandAtomPairScore
 
class  IMP::atom::ProteinLigandRestraint
 Score a pair of molecules. More...
 

Namespaces

 IMP
 Base functionality and abstract base classes for representation, scoring and sampling.
 
 IMP::atom
 Functionality for loading, creating, manipulating and scoring atomic structures.
 

Protein-ligand scoring

IMP provides a statistical scoring function for scoring protein-ligand complexes. See the Ligand Score application for more information.

typedef Key< 783462 > IMP::atom::ProteinLigandType
 
typedef IMP::Vector
< ProteinLigandType > 
IMP::atom::ProteinLigandTypes
 
typedef IMP::Vector
< IMP::Pointer
< ProteinLigandAtomPairScore > > 
IMP::atom::ProteinLigandAtomPairScores
 
typedef IMP::Vector
< IMP::WeakPointer
< ProteinLigandAtomPairScore > > 
IMP::atom::ProteinLigandAtomPairScoresTemp
 
typedef IMP::Vector
< IMP::Pointer
< ProteinLigandRestraint > > 
IMP::atom::ProteinLigandRestraints
 
typedef IMP::Vector
< IMP::WeakPointer
< ProteinLigandRestraint > > 
IMP::atom::ProteinLigandRestraintsTemp
 
void IMP::atom::add_protein_ligand_score_data (Hierarchy h)
 

Detailed Description

Functions to score protein-ligand interactions.

Copyright 2007-2022 IMP Inventors. All rights reserved.

Definition in file protein_ligand_score.h.