15 namespace StructureCheck {
18 static const int ODD = 1;
27 static inline int INVERT_PARITY(
int p) {
return ((p) == 0 ? (0) : (3 - (p))); }
30 static const int CIS = 1;
83 const std::vector<RDGeom::Point3D> &points,
84 const std::vector<unsigned> &numbering,
85 std::vector<unsigned> &bondColor);
static const int UNMARKED
static const int ZEROED_Z_COORDINATES
static const int EVEN_PARITY
static int INVERT_PARITY(int p)
static const int ALLENE_PARITY
RWMol is a molecule class that is intended to be edited.
Contains the public API of the StructChecker.
void RemoveDubiousStereochemistry(RWMol &mol)
static const int ODD_PARITY
bool AtomClash(RWMol &mol, double clash_limit)
ROMol is a molecule class that is intended to have a fixed topology.
int CisTransPerception(const ROMol &mol, const std::vector< RDGeom::Point3D > &points, const std::vector< unsigned > &numbering, std::vector< unsigned > &bondColor)
int FixDubious3DMolecule(RWMol &mol)
static const int CONVERTED_TO_2D
static const int EITHER_BOND_FOUND
int AtomParity(const ROMol &mol, unsigned iatom, const Neighbourhood &nbp)
int DubiousStereochemistry(RWMol &mol)
bool CheckStereo(const ROMol &mol)
static const int UNDEFINED_PARITY
static const int ILLEGAL_REPRESENTATION
static const int STEREO_BOND_AT_NON_STEREO_ATOM