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RDKIT_FILEPARSERS_EXPORT std::string | RDKit::strip (const std::string &orig) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::MolDataStreamToMol (std::istream *inStream, unsigned int &line, bool sanitize=true, bool removeHs=true, bool strictParsing=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::MolDataStreamToMol (std::istream &inStream, unsigned int &line, bool sanitize=true, bool removeHs=true, bool strictParsing=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::MolBlockToMol (const std::string &molBlock, bool sanitize=true, bool removeHs=true, bool strictParsing=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::MolFileToMol (const std::string &fName, bool sanitize=true, bool removeHs=true, bool strictParsing=true) |
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RDKIT_FILEPARSERS_EXPORT std::string | RDKit::MolToMolBlock (const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true, bool forceV3000=false) |
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std::string | RDKit::MolToV3KMolBlock (const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true) |
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RDKIT_FILEPARSERS_EXPORT void | RDKit::MolToMolFile (const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true, bool forceV3000=false) |
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void | RDKit::MolToV3KMolFile (const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true) |
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RDKIT_FILEPARSERS_EXPORT std::string | RDKit::MolToCMLBlock (const ROMol &mol, int confId=-1, bool kekulize=true) |
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RDKIT_FILEPARSERS_EXPORT void | RDKit::MolToCMLFile (const ROMol &mol, const std::string &fName, int confId=-1, bool kekulize=true) |
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RDKIT_FILEPARSERS_EXPORT std::string | RDKit::MolToXYZBlock (const ROMol &mol, int confId=-1) |
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RDKIT_FILEPARSERS_EXPORT void | RDKit::MolToXYZFile (const ROMol &mol, const std::string &fName, int confId=-1) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::TPLDataStreamToMol (std::istream *inStream, unsigned int &line, bool sanitize=true, bool skipFirstConf=false) |
| translate TPL data (BioCad format) into a multi-conf molecule
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::TPLFileToMol (const std::string &fName, bool sanitize=true, bool skipFirstConf=false) |
| construct a multi-conf molecule from a TPL (BioCad format) file
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RDKIT_FILEPARSERS_EXPORT std::string | RDKit::MolToTPLText (const ROMol &mol, const std::string &partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false) |
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RDKIT_FILEPARSERS_EXPORT void | RDKit::MolToTPLFile (const ROMol &mol, const std::string &fName, const std::string &partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::Mol2FileToMol (const std::string &fName, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA, bool cleanupSubstructures=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::Mol2DataStreamToMol (std::istream *inStream, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA, bool cleanupSubstructures=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::Mol2DataStreamToMol (std::istream &inStream, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA, bool cleanupSubstructures=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::Mol2BlockToMol (const std::string &molBlock, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA, bool cleanupSubstructures=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::XYZDataStreamToMol (std::istream &inStream) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::XYZBlockToMol (const std::string &xyzBlock) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::XYZFileToMol (const std::string &fName) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::PDBBlockToMol (const char *str, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::PDBBlockToMol (const std::string &str, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::PDBDataStreamToMol (std::istream *inStream, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::PDBDataStreamToMol (std::istream &inStream, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::PDBFileToMol (const std::string &fname, bool sanitize=true, bool removeHs=true, unsigned int flavor=0, bool proximityBonding=true) |
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RDKIT_FILEPARSERS_EXPORT std::string | RDKit::MolToPDBBlock (const ROMol &mol, int confId=-1, unsigned int flavor=0) |
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RDKIT_FILEPARSERS_EXPORT void | RDKit::MolToPDBFile (const ROMol &mol, const std::string &fname, int confId=-1, unsigned int flavor=0) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::RDKitSVGToMol (const std::string &svg, bool sanitize=true, bool removeHs=true) |
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RDKIT_FILEPARSERS_EXPORT RWMol * | RDKit::RDKitSVGToMol (std::istream *instream, bool sanitize=true, bool removeHs=true) |
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std::unique_ptr< RDKit::RWMol > | RDKit::operator""_ctab (const char *text, size_t len) |
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std::unique_ptr< RDKit::RWMol > | RDKit::operator""_mol2 (const char *text, size_t len) |
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std::unique_ptr< RDKit::RWMol > | RDKit::operator""_pdb (const char *text, size_t len) |
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