ReactionBasedAnalogSampler.hh File Reference

Reaction-based and similarity guided analoging in a given chemical library. More...

#include <protocols/drug_design/ReactionBasedAnalogSampler.fwd.hh>
#include <protocols/chemistries/Chemistry.hh>
#include <protocols/drug_design/ChemicalReaction.hh>
#include <rdkit/DataStructs/ExplicitBitVect.h>
#include <rdkit/GraphMol/Fingerprints/MorganFingerprints.h>
#include <rdkit/GraphMol/Fingerprints/Fingerprints.h>
#include <core/chemical/rdkit/RDKit.fwd.hh>
#include <core/chemical/AtomRefMapping.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <numeric/random/WeightedSampler.hh>
#include <utility/tag/XMLSchemaGeneration.fwd.hh>
#include <string>
#include <unordered_set>
#include <unordered_map>
#include <list>

Classes
class	protocols::drug_design::ReactionBasedAnalogSampler
struct	protocols::drug_design::ReactionBasedAnalogSampler::Reagent
struct	protocols::drug_design::ReactionBasedAnalogSampler::Product
struct	protocols::drug_design::ReactionBasedAnalogSampler::Product::HashFunction

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

Detailed Description

Reaction-based and similarity guided analoging in a given chemical library.

apply RDKit's reaction mechanism to react reagents based on a given reaction

Author

Yidan Tang (yidan.nosp@m..tan.nosp@m.g@van.nosp@m.derb.nosp@m.ilt.e.nosp@m.du)

Tracy Tang (yidan.nosp@m..tan.nosp@m.g@van.nosp@m.derb.nosp@m.ilt.e.nosp@m.du)