6 #ifndef BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
7 #define BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
43 void clearConformations();
49 static void generateTopologyHash(
const AtomContainer* mol,
String& hash,
bool ignore_hydrogen =
false);
55 Size getNumberOfConformations();
60 const vector < Conformation* > & getConformations()
const;
90 bool hasConformation(
String id);
107 void removeMoleculeOwnership();
vector< Conformation * > conformations
-*- Mode: C++; tab-width: 2; -*-
HashMap< String, Conformation * > conf_ids_
HashMap class based on the STL map (containing serveral convenience functions)