#include <RDGeneral/export.h>
#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::detail::MCSParametersInternal

struct	RDKit::MCSResult

Namespaces
namespace	RDKit
	Std stuff.

namespace	RDKit::detail

Typedefs
typedef bool(*	RDKit::MCSAtomCompareFunction) (const MCSAtomCompareParameters &, const ROMol &, unsigned int, const ROMol &, unsigned int, void *)

typedef bool(*	RDKit::MCSBondCompareFunction) (const MCSBondCompareParameters &, const ROMol &, unsigned int, const ROMol &, unsigned int, void *)

typedef bool(*	RDKit::MCSAcceptanceFunction) (const ROMol &, const ROMol &, const std::vector< std::pair< int, int > > &, const std::vector< std::pair< int, int > > &, const MCSParameters *)

typedef bool(*	RDKit::MCSFinalMatchCheckFunction) (const std::uint32_t[], const std::uint32_t[], const ROMol &, const FMCS::Graph &, const ROMol &, const FMCS::Graph &, const MCSParameters *)

typedef bool(*	RDKit::MCSProgressCallback) (const MCSProgressData &stat, const MCSParameters &params, void *userData)

Enumerations
enum	RDKit::AtomComparator { RDKit::AtomCompareAny , RDKit::AtomCompareElements , RDKit::AtomCompareIsotopes , RDKit::AtomCompareAnyHeavyAtom }

enum	RDKit::BondComparator { RDKit::BondCompareAny , RDKit::BondCompareOrder , RDKit::BondCompareOrderExact }

enum	RDKit::RingComparator { RDKit::IgnoreRingFusion , RDKit::PermissiveRingFusion , RDKit::StrictRingFusion }

Functions
RDKIT_FMCS_EXPORT bool	RDKit::checkAtomRingMatch (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)

RDKIT_FMCS_EXPORT bool	RDKit::checkAtomCharge (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)

RDKIT_FMCS_EXPORT bool	RDKit::checkAtomChirality (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)

RDKIT_FMCS_EXPORT bool	RDKit::checkAtomDistance (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)

RDKIT_FMCS_EXPORT bool	RDKit::MCSAtomCompareAny (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::MCSAtomCompareAnyHeavyAtom (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::MCSAtomCompareElements (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::MCSAtomCompareIsotopes (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::checkBondStereo (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2)

RDKIT_FMCS_EXPORT bool	RDKit::havePairOfCompatibleRings (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2)

RDKIT_FMCS_EXPORT bool	RDKit::checkBondRingMatch (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2)

RDKIT_FMCS_EXPORT bool	RDKit::MCSBondCompareAny (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::MCSBondCompareOrder (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::MCSBondCompareOrderExact (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)

RDKIT_FMCS_EXPORT bool	RDKit::MCSProgressCallbackTimeout (const MCSProgressData &stat, const MCSParameters &params, void *userData)

RDKIT_FMCS_EXPORT void	RDKit::parseMCSParametersJSON (const char json, MCSParameters params)

RDKIT_FMCS_EXPORT MCSResult	RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, const MCSParameters *params=nullptr)

RDKIT_FMCS_EXPORT MCSResult	RDKit::findMCS_P (const std::vector< ROMOL_SPTR > &mols, const char *params_json)

RDKIT_FMCS_EXPORT MCSResult	RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, bool maximizeBonds, double threshold, unsigned int timeout, bool verbose, bool matchValences, bool ringMatchesRingOnly, bool completeRingsOnly, bool matchChiralTag, AtomComparator atomComp, BondComparator bondComp, RingComparator ringComp)

RDKIT_FMCS_EXPORT MCSResult	RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, bool maximizeBonds, double threshold=1.0, unsigned int timeout=3600, bool verbose=false, bool matchValences=false, bool ringMatchesRingOnly=false, bool completeRingsOnly=false, bool matchChiralTag=false, AtomComparator atomComp=AtomCompareElements, BondComparator bondComp=BondCompareOrder)

Classes

Namespaces

Typedefs

Enumerations

Functions