12#ifndef RD_DETERMINEBONDS_H
13#define RD_DETERMINEBONDS_H
35 bool useHueckel =
false,
37 double covFactor = 1.3,
61 RWMol &mol,
int charge = 0,
bool allowChargedFragments =
true,
62 bool embedChiral =
true,
bool useAtomMap =
false);
91 RWMol &mol,
bool useHueckel =
false,
int charge = 0,
double covFactor = 1.3,
92 bool allowChargedFragments =
true,
bool embedChiral =
true,
93 bool useAtomMap =
false,
bool useVdw =
false);
pulls in the core RDKit functionality
RWMol is a molecule class that is intended to be edited.
#define RDKIT_DETERMINEBONDS_EXPORT
RDKIT_DETERMINEBONDS_EXPORT void determineConnectivity(RWMol &mol, bool useHueckel=false, int charge=0, double covFactor=1.3, bool useVdw=false)
RDKIT_DETERMINEBONDS_EXPORT void determineBondOrders(RWMol &mol, int charge=0, bool allowChargedFragments=true, bool embedChiral=true, bool useAtomMap=false)
RDKIT_DETERMINEBONDS_EXPORT void determineBonds(RWMol &mol, bool useHueckel=false, int charge=0, double covFactor=1.3, bool allowChargedFragments=true, bool embedChiral=true, bool useAtomMap=false, bool useVdw=false)