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RDKit
Open-source cheminformatics and machine learning.
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16 namespace StructureCheck {
19 static const int ODD = 1;
28 static inline int INVERT_PARITY(
int p) {
return ((p) == 0 ? (0) : (3 - (p))); }
31 static const int CIS = 1;
85 const ROMol &mol,
const std::vector<RDGeom::Point3D> &points,
86 const std::vector<unsigned> &numbering, std::vector<unsigned> &bondColor);
RDKIT_STRUCTCHECKER_EXPORT bool CheckStereo(const ROMol &mol)
RDKIT_STRUCTCHECKER_EXPORT int CisTransPerception(const ROMol &mol, const std::vector< RDGeom::Point3D > &points, const std::vector< unsigned > &numbering, std::vector< unsigned > &bondColor)
RDKIT_STRUCTCHECKER_EXPORT void RemoveDubiousStereochemistry(RWMol &mol)
RWMol is a molecule class that is intended to be edited.
static const int ILLEGAL_REPRESENTATION
RDKIT_STRUCTCHECKER_EXPORT bool AtomClash(RWMol &mol, double clash_limit)
static const int ZEROED_Z_COORDINATES
static const int UNDEFINED_PARITY
static const int EITHER_BOND_FOUND
Contains the public API of the StructChecker.
static const int STEREO_BOND_AT_NON_STEREO_ATOM
static const int CONVERTED_TO_2D
RDKIT_STRUCTCHECKER_EXPORT int DubiousStereochemistry(RWMol &mol)
static const int UNMARKED
static const int EVEN_PARITY
RDKIT_STRUCTCHECKER_EXPORT int AtomParity(const ROMol &mol, unsigned iatom, const Neighbourhood &nbp)
RDKIT_STRUCTCHECKER_EXPORT int FixDubious3DMolecule(RWMol &mol)
static const int ALLENE_PARITY
#define RDKIT_STRUCTCHECKER_EXPORT
static const int ODD_PARITY
static int INVERT_PARITY(int p)