11 #ifndef RD_SMILESPARSEOPS_H
12 #define RD_SMILESPARSEOPS_H
35 bool toleratePartials);
41 std::string::const_iterator &pos,
unsigned int startAtomIdx = 0,
42 unsigned int startBondIdx = 0);
44 unsigned int startAtomIdx,
45 unsigned int startBondIdx) {
46 auto iter = extText.begin();
The class for representing atoms.
BondDir
the bond's direction (for chirality)
RWMol is a molecule class that is intended to be edited.
#define RDKIT_SMILESPARSE_EXPORT
RDKIT_SMILESPARSE_EXPORT void CloseMolRings(RDKit::RWMol *mol, bool toleratePartials)
RDKIT_SMILESPARSE_EXPORT void ClearAtomChemicalProps(RDKit::Atom *atom)
removes formal charge, isotope, etc. Primarily useful for QueryAtoms
RDKIT_SMILESPARSE_EXPORT void parseCXExtensions(RDKit::RWMol &mol, const std::string &extText, std::string::const_iterator &pos, unsigned int startAtomIdx=0, unsigned int startBondIdx=0)
RDKIT_SMILESPARSE_EXPORT void ReportParseError(const char *message, bool throwIt=true)
RDKIT_SMILESPARSE_EXPORT void SetUnspecifiedBondTypes(RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void AddFragToMol(RDKit::RWMol *mol, RDKit::RWMol *frag, RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED, RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE)
RDKIT_SMILESPARSE_EXPORT void CleanupAfterParseError(RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void AdjustAtomChiralityFlags(RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void CheckRingClosureBranchStatus(RDKit::Atom *atom, RDKit::RWMol *mp)
RDKIT_SMILESPARSE_EXPORT RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
RDKIT_SMILESPARSE_EXPORT void CleanupAfterParsing(RDKit::RWMol *mol)