RDKit
Open-source cheminformatics and machine learning.
FMCS.h File Reference
#include <vector>
#include <string>
#include <stdexcept>
#include "../RDKitBase.h"
#include "Graph.h"

Go to the source code of this file.

Classes

struct  RDKit::MCSAtomCompareParameters
 
struct  RDKit::MCSBondCompareParameters
 
struct  RDKit::MCSProgressData
 
struct  RDKit::MCSParameters
 
struct  RDKit::MCSResult
 

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 

Macros

#define RDKIT_WRAP_DECL
 

Typedefs

typedef bool(* RDKit::MCSFinalMatchCheckFunction) (const short unsigned c1[], const short unsigned c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
 
typedef bool(* RDKit::MCSAtomCompareFunction) (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
 
typedef bool(* RDKit::MCSBondCompareFunction) (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
 
typedef bool(* RDKit::MCSProgressCallback) (const MCSProgressData &stat, const MCSParameters &params, void *userData)
 

Enumerations

enum  RDKit::AtomComparator { RDKit::AtomCompareAny, RDKit::AtomCompareElements, RDKit::AtomCompareIsotopes }
 
enum  RDKit::BondComparator { RDKit::BondCompareAny, RDKit::BondCompareOrder, RDKit::BondCompareOrderExact }
 

Functions

RDKIT_WRAP_DECL bool RDKit::MCSAtomCompareAny (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
 
RDKIT_WRAP_DECL bool RDKit::MCSAtomCompareElements (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
 
RDKIT_WRAP_DECL bool RDKit::MCSAtomCompareIsotopes (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
 
RDKIT_WRAP_DECL bool RDKit::MCSBondCompareAny (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
 
RDKIT_WRAP_DECL bool RDKit::MCSBondCompareOrder (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
 
RDKIT_WRAP_DECL bool RDKit::MCSBondCompareOrderExact (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
 
bool RDKit::MCSProgressCallbackTimeout (const MCSProgressData &stat, const MCSParameters &params, void *userData)
 
void RDKit::parseMCSParametersJSON (const char *json, MCSParameters *params)
 
MCSResult RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, const MCSParameters *params=0)
 
MCSResult RDKit::findMCS_P (const std::vector< ROMOL_SPTR > &mols, const char *params_json)
 
MCSResult RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, bool maximizeBonds, double threshold=1.0, unsigned timeout=3600, bool verbose=false, bool matchValences=false, bool ringMatchesRingOnly=false, bool completeRingsOnly=false, bool matchChiralTag=false, AtomComparator atomComp=AtomCompareElements, BondComparator bondComp=BondCompareOrder)
 

Macro Definition Documentation

#define RDKIT_WRAP_DECL

Definition at line 17 of file FMCS.h.