RDKit: FMCS.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Classes | Namespaces | Typedefs | Enumerations | Functions
FMCS.h File Reference
`#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)