RDKit
Open-source cheminformatics and machine learning.
StructChecker.h File Reference

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

#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
 Structure Check Options. More...
 
class  RDKit::StructureCheck::StructChecker
 Class for performing structure validation and cleanup. More...
 

Namespaces

 RDKit
 Std stuff.
 
 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

bool RDKit::StructureCheck::parseOptionsJSON (const std::string &json, StructCheckerOptions &op)
 
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

#define RD_STRUCTCHECKER_H_Oct2016

Definition at line 22 of file StructChecker.h.