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.


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...


 Includes a bunch of functionality for handling Atom and Bond queries.


#define RD_STRUCTCHECKER_H_Oct2016


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 }


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="")


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.