RGroupDecompParams.h File Reference

#include "../RDKitBase.h"
#include <GraphMol/Substruct/SubstructMatch.h>

Go to the source code of this file.

Classes
struct	RDKit::RGroupDecompositionParameters

Namespaces
namespace	RDKit
	Std stuff.

Macros
#define	RGROUPLABELS_ENUM_ITEMS
#define	RGROUPMATCHING_ENUM_ITEMS
#define	RGROUPLABELLING_ENUM_ITEMS
#define	RGROUPCOREALIGNMENT_ENUM_ITEMS
#define	RGROUPSCORE_ENUM_ITEMS
#define	RGD_ENUM_ITEM(k, v)   k = v,
#define	RGD_STD_MAP_ITEM(k)   {#k, k},
#define	RGD_ENUM_ITEM(k, v)   RGD_STD_MAP_ITEM(k)

Enumerations
enum	RDKit::RGroupLabels { RDKit::RGROUPLABELS_ENUM_ITEMS }
enum	RDKit::RGroupMatching { RDKit::RGROUPMATCHING_ENUM_ITEMS }
enum	RDKit::RGroupLabelling { RDKit::RGROUPLABELLING_ENUM_ITEMS }
enum	RDKit::RGroupCoreAlignment { RDKit::RGROUPCOREALIGNMENT_ENUM_ITEMS }
enum	RDKit::RGroupScore { RDKit::RGROUPSCORE_ENUM_ITEMS }

Functions
void	RDKit::updateRGroupDecompositionParametersFromJSON (RGroupDecompositionParameters &params, const std::string &details_json)
void	RDKit::updateRGroupDecompositionParametersFromJSON (RGroupDecompositionParameters &params, const char *details_json)

Macro Definition Documentation

RGD_ENUM_ITEM [1/2]

#define RGD_ENUM_ITEM	(		k,
			v
	)		k = v,

Definition at line 50 of file RGroupDecompParams.h.

RGD_ENUM_ITEM [2/2]

#define RGD_ENUM_ITEM	(		k,
			v
	)		RGD_STD_MAP_ITEM(k)

Definition at line 50 of file RGroupDecompParams.h.

RGD_STD_MAP_ITEM

#define RGD_STD_MAP_ITEM

(

k

)

{#k, k},

Definition at line 61 of file RGroupDecompParams.h.

RGROUPCOREALIGNMENT_ENUM_ITEMS

#define RGROUPCOREALIGNMENT_ENUM_ITEMS

Value:

  RGD_ENUM_ITEM(NoAlignment, 0)        \
  RGD_ENUM_ITEM(MCS, 1 << 0)

Definition at line 42 of file RGroupDecompParams.h.

RGROUPLABELLING_ENUM_ITEMS

#define RGROUPLABELLING_ENUM_ITEMS

Value:

  RGD_ENUM_ITEM(AtomMap, 1 << 0)   \
  RGD_ENUM_ITEM(Isotope, 1 << 1)   \
  RGD_ENUM_ITEM(MDLRGroup, 1 << 2)

Definition at line 37 of file RGroupDecompParams.h.

RGROUPLABELS_ENUM_ITEMS

#define RGROUPLABELS_ENUM_ITEMS

Value:

  RGD_ENUM_ITEM(IsotopeLabels, 1 << 0)                                  \
  RGD_ENUM_ITEM(AtomMapLabels, 1 << 1)                                  \
  RGD_ENUM_ITEM(AtomIndexLabels, 1 << 2)                                \
  RGD_ENUM_ITEM(RelabelDuplicateLabels, 1 << 3)                         \
  RGD_ENUM_ITEM(MDLRGroupLabels, 1 << 4)                                \
  RGD_ENUM_ITEM(DummyAtomLabels,                                        \
                1 << 5) /* These are rgroups but will get relabelled */ \
  RGD_ENUM_ITEM(AutoDetect, 0xFF)

Definition at line 20 of file RGroupDecompParams.h.

RGROUPMATCHING_ENUM_ITEMS

#define RGROUPMATCHING_ENUM_ITEMS

Value:

  RGD_ENUM_ITEM(Greedy, 1 << 0)                                            \
  RGD_ENUM_ITEM(GreedyChunks, 1 << 1)                                      \
  RGD_ENUM_ITEM(Exhaustive, 1 << 2) /* not really useful for large sets */ \
  RGD_ENUM_ITEM(NoSymmetrization, 1 << 3)                                  \
  RGD_ENUM_ITEM(GA, 1 << 4)

Definition at line 30 of file RGroupDecompParams.h.

RGROUPSCORE_ENUM_ITEMS

#define RGROUPSCORE_ENUM_ITEMS

Value:

  RGD_ENUM_ITEM(Match, 1 << 0) \
  RGD_ENUM_ITEM(FingerprintVariance, 1 << 2)

Definition at line 46 of file RGroupDecompParams.h.