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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::StructureCheck | |
Functions | |
static int | RDKit::StructureCheck::INVERT_PARITY (int p) |
RDKIT_STRUCTCHECKER_EXPORT int | RDKit::StructureCheck::DubiousStereochemistry (RWMol &mol) |
RDKIT_STRUCTCHECKER_EXPORT int | RDKit::StructureCheck::FixDubious3DMolecule (RWMol &mol) |
RDKIT_STRUCTCHECKER_EXPORT void | RDKit::StructureCheck::RemoveDubiousStereochemistry (RWMol &mol) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::CheckStereo (const ROMol &mol) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::AtomClash (RWMol &mol, double clash_limit) |
RDKIT_STRUCTCHECKER_EXPORT int | RDKit::StructureCheck::AtomParity (const ROMol &mol, unsigned iatom, const Neighbourhood &nbp) |
RDKIT_STRUCTCHECKER_EXPORT int | RDKit::StructureCheck::CisTransPerception (const ROMol &mol, const std::vector< RDGeom::Point3D > &points, const std::vector< unsigned > &numbering, std::vector< unsigned > &bondColor) |
Variables | |
static const int | RDKit::StructureCheck::ODD = 1 |
static const int | RDKit::StructureCheck::EVEN = 2 |
static const int | RDKit::StructureCheck::UNMARKED = 3 |
static const int | RDKit::StructureCheck::ALLENE_PARITY = -2 |
static const int | RDKit::StructureCheck::ILLEGAL_REPRESENTATION = -1 |
static const int | RDKit::StructureCheck::UNDEFINED_PARITY = 0 |
static const int | RDKit::StructureCheck::ODD_PARITY = 1 |
static const int | RDKit::StructureCheck::EVEN_PARITY = 2 |
static const int | RDKit::StructureCheck::CIS = 1 |
static const int | RDKit::StructureCheck::TRANS = 2 |
static const int | RDKit::StructureCheck::EITHER_BOND_FOUND = 1 |
static const int | RDKit::StructureCheck::STEREO_BOND_AT_NON_STEREO_ATOM = 2 |
static const int | RDKit::StructureCheck::ZEROED_Z_COORDINATES = 4 |
static const int | RDKit::StructureCheck::CONVERTED_TO_2D = 8 |