StructChecker.h File Reference

Contains the public API of the StructChecker. More...

#include <RDGeneral/export.h>
#include <string>
#include <vector>
#include "../RDKitBase.h"

Go to the source code of this file.

Classes
struct	RDKit::StructureCheck::Ligand
struct	RDKit::StructureCheck::AugmentedAtom
struct	RDKit::StructureCheck::IncEntry
struct	RDKit::StructureCheck::PathEntry
struct	RDKit::StructureCheck::StructCheckerOptions
class	RDKit::StructureCheck::StructChecker
	Class for performing structure validation and cleanup. More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::StructureCheck

Macros
#define	RD_STRUCTCHECKER_H_Oct2016

Enumerations
enum	RDKit::StructureCheck::RadicalType {   RDKit::StructureCheck::RT_NONE = 0 , RDKit::StructureCheck::SINGLET = 1 , RDKit::StructureCheck::DOUBLET = 2 , RDKit::StructureCheck::TRIPLET = 3 ,   RDKit::StructureCheck::ANY_RADICAL = 0xFF }
enum	RDKit::StructureCheck::AABondType {   RDKit::StructureCheck::BT_NONE = 0 , RDKit::StructureCheck::SINGLE = 1 , RDKit::StructureCheck::DOUBLE = 2 , RDKit::StructureCheck::TRIPLE = 3 ,   RDKit::StructureCheck::AROMATIC = 4 , RDKit::StructureCheck::SINGLE_DOUBLE = 5 , RDKit::StructureCheck::SINGLE_AROMATIC = 6 , RDKit::StructureCheck::DOUBLE_AROMATIC = 7 ,   RDKit::StructureCheck::ANY_BOND = 8 , RDKit::StructureCheck::ALL_BOND_TYPES = 0xF }
enum	RDKit::StructureCheck::AATopology { RDKit::StructureCheck::TP_NONE = 0 , RDKit::StructureCheck::RING = 1 , RDKit::StructureCheck::CHAIN = 2 }

Functions
RDKIT_STRUCTCHECKER_EXPORT bool	RDKit::StructureCheck::parseOptionsJSON (const std::string &json, StructCheckerOptions &op)
RDKIT_STRUCTCHECKER_EXPORT bool	RDKit::StructureCheck::loadOptionsFromFiles (StructCheckerOptions &op, const std::string &augmentedAtomTranslationsFile="", const std::string &patternFile="", const std::string &rotatePatternFile="", const std::string &stereoPatternFile="", const std::string &tautomerFile="")

Variables
static const int	RDKit::StructureCheck::ANY_CHARGE = 8

Detailed Description

Contains the public API of the StructChecker.

Note that this should be considered beta and that the API may change in future releases.

Definition in file StructChecker.h.

Macro Definition Documentation

RD_STRUCTCHECKER_H_Oct2016

#define RD_STRUCTCHECKER_H_Oct2016

Definition at line 23 of file StructChecker.h.