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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
void | CheckRingClosureBranchStatus (RDKit::Atom *atom, RDKit::RWMol *mp) |
void | ReportParseError (const char *message, bool throwIt=true) |
void | CleanupAfterParseError (RDKit::RWMol *mol) |
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) |
RDKit::Bond::BondType | GetUnspecifiedBondType (const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2) |
void | CloseMolRings (RDKit::RWMol *mol, bool toleratePartials) |
void | AdjustAtomChiralityFlags (RDKit::RWMol *mol) |
void | CleanupAfterParsing (RDKit::RWMol *mol) |
void | parseCXExtensions (RDKit::RWMol &mol, const std::string &extText, std::string::const_iterator &pos) |
void | ClearAtomChemicalProps (RDKit::Atom *atom) |
removes formal charge, isotope, etc. Primarily useful for QueryAtoms More... | |
void SmilesParseOps::AddFragToMol | ( | RDKit::RWMol * | mol, |
RDKit::RWMol * | frag, | ||
RDKit::Bond::BondType | bondOrder = RDKit::Bond::UNSPECIFIED , |
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RDKit::Bond::BondDir | bondDir = RDKit::Bond::NONE , |
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bool | closeRings = false , |
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bool | doingQuery = false |
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void SmilesParseOps::AdjustAtomChiralityFlags | ( | RDKit::RWMol * | mol | ) |
void SmilesParseOps::CheckRingClosureBranchStatus | ( | RDKit::Atom * | atom, |
RDKit::RWMol * | mp | ||
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void SmilesParseOps::CleanupAfterParseError | ( | RDKit::RWMol * | mol | ) |
Definition at line 304 of file SLNParseOps.h.
References PRECONDITION.
void SmilesParseOps::CleanupAfterParsing | ( | RDKit::RWMol * | mol | ) |
void SmilesParseOps::ClearAtomChemicalProps | ( | RDKit::Atom * | atom | ) |
removes formal charge, isotope, etc. Primarily useful for QueryAtoms
void SmilesParseOps::CloseMolRings | ( | RDKit::RWMol * | mol, |
bool | toleratePartials | ||
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RDKit::Bond::BondType SmilesParseOps::GetUnspecifiedBondType | ( | const RDKit::RWMol * | mol, |
const RDKit::Atom * | atom1, | ||
const RDKit::Atom * | atom2 | ||
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void SmilesParseOps::parseCXExtensions | ( | RDKit::RWMol & | mol, |
const std::string & | extText, | ||
std::string::const_iterator & | pos | ||
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void SmilesParseOps::ReportParseError | ( | const char * | message, |
bool | throwIt = true |
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