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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_SMILESPARSEOPS_H
12 #define _RD_SMILESPARSEOPS_H
26 bool closeRings =
false,
bool doingQuery =
false);
35 std::string::const_iterator &pos);
void ClearAtomChemicalProps(RDKit::Atom *atom)
removes formal charge, isotope, etc. Primarily useful for QueryAtoms
RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
void CheckRingClosureBranchStatus(RDKit::Atom *atom, RDKit::RWMol *mp)
void CleanupAfterParsing(RDKit::RWMol *mol)
RWMol is a molecule class that is intended to be edited.
The class for representing atoms.
void ReportParseError(const char *message, bool throwIt=true)
void AdjustAtomChiralityFlags(RDKit::RWMol *mol)
void SetUnspecifiedBondTypes(RDKit::RWMol *mol)
void CloseMolRings(RDKit::RWMol *mol, bool toleratePartials)
void AddFragToMol(RDKit::RWMol *mol, RDKit::RWMol *frag, RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED, RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE, bool closeRings=false, bool doingQuery=false)
void parseCXExtensions(RDKit::RWMol &mol, const std::string &extText, std::string::const_iterator &pos)
void CleanupAfterParseError(RDKit::RWMol *mol)
BondDir
the bond's direction (for chirality)