14#ifndef RD_CHIRALITY_20AUG2008_H
15#define RD_CHIRALITY_20AUG2008_H
18#include <boost/dynamic_bitset.hpp>
83 static const unsigned NOATOM =
84 std::numeric_limits<unsigned>::max();
90 unsigned centeredOn = NOATOM;
112 ROMol &mol,
bool cleanIt,
bool flagPossible =
true);
The class for representing atoms.
class for representing a bond
BondStereo
the nature of the bond's stereochem (for cis/trans)
#define RDKIT_GRAPHMOL_EXPORT
constexpr unsigned int minRingSizeForDoubleBondStereo
double bond stereo will be ignored/removed for rings smaller than this:
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > findPotentialStereo(ROMol &mol, bool cleanIt, bool flagPossible=true)
identifies potential stereoatoms and stereobonds in a molecule
RDKIT_GRAPHMOL_EXPORT void cleanupStereoGroups(ROMol &mol)
removes atoms without specified chirality from stereo groups
RDKIT_GRAPHMOL_EXPORT INT_VECT findStereoAtoms(const Bond *bond)
std::vector< int > INT_VECT
std::vector< UINT > UINT_VECT
static const unsigned NOATOM
std::vector< unsigned > controllingAtoms
StereoSpecified specified
StereoDescriptor descriptor
bool operator!=(const StereoInfo &other) const
bool operator==(const StereoInfo &other) const