FragmentLibrary.hh File Reference

Class declaration for FragmentLibrary. More...

#include <protocols/ligand_evolution/FragmentLibrary.fwd.hh>
#include <core/conformation/Residue.hh>
#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <protocols/ligand_evolution/EvolutionOptions.hh>
#include <utility/vector1.fwd.hh>
#include <numeric/random/WeightedSampler.hh>
#include <rdkit/GraphMol/ChemReactions/Reaction.h>
#include <rdkit/GraphMol/Fingerprints/MorganFingerprints.h>
#include <rdkit/GraphMol/RDKitBase.h>
#include <map>
#include <set>

Classes
class	protocols::ligand_evolution::FragmentLibrary
	The FragmentLibrary implements a combinatorial library for reaction and reagent data. Its main task is to hold chemical information and provide new ligands. More...
class	protocols::ligand_evolution::Reagent
	Internal class to handle reagent information more easily. More...
class	protocols::ligand_evolution::Reaction
	Internal class to handle reaction information more easily. More...

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::ligand_evolution

Detailed Description

Class declaration for FragmentLibrary.

Author

Paul Eisenhuth (eisen.nosp@m.huth.nosp@m.451@g.nosp@m.mail.nosp@m..com)