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RDKit
Open-source cheminformatics and machine learning.
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Contains the public API of the StructChecker. More...
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 |
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 |
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.
#define RD_STRUCTCHECKER_H_Oct2016 |
Definition at line 23 of file StructChecker.h.