RDKit
Open-source cheminformatics and machine learning.
Stereo.h File Reference
#include "StructChecker.h"
#include "Utilites.h"

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Namespaces

 RDKit
 Std stuff.
 
 RDKit::StructureCheck
 

Functions

static int RDKit::StructureCheck::INVERT_PARITY (int p)
 
int RDKit::StructureCheck::DubiousStereochemistry (RWMol &mol)
 
int RDKit::StructureCheck::FixDubious3DMolecule (RWMol &mol)
 
void RDKit::StructureCheck::RemoveDubiousStereochemistry (RWMol &mol)
 
bool RDKit::StructureCheck::CheckStereo (const ROMol &mol)
 
bool RDKit::StructureCheck::AtomClash (RWMol &mol, double clash_limit)
 
int RDKit::StructureCheck::AtomParity (const ROMol &mol, unsigned iatom, const Neighbourhood &nbp)
 
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