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Module containing the core chemistry functionality of the RDKit
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Atom The class to store Atoms. |
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AtomMonomerInfo The class to store monomer information attached to Atoms |
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AtomMonomerType | |||
AtomPDBResidueInfo The class to store PDB residue information attached to Atoms |
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Bond The class to store Bonds. |
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BondDir | |||
BondStereo | |||
BondType | |||
ChiralType | |||
CompositeQueryType | |||
Conformer The class to store 2D or 3D conformation of a molecule |
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EditableMol an editable molecule class |
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HybridizationType | |||
Mol The Molecule class. |
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PeriodicTable A class which stores information from the Periodic Table. |
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QueryAtom The class to store QueryAtoms. |
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QueryBond The class to store QueryBonds. |
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RWMol The RW molecule class (read/write) |
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ResonanceFlags | |||
ResonanceMolSupplier A class which supplies resonance structures (as mols) from a mol. |
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RingInfo contains information about a molecule's rings |
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_ROAtomSeq Read-only sequence of atoms, not constructable from Python. |
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_ROBondSeq Read-only sequence of bonds, not constructable from Python. |
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_ROQAtomSeq Read-only sequence of atoms matching a query, not constructable from Python. |
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_listPN5RDKit4AtomE | |||
_listPN5RDKit4BondE |
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PeriodicTable : |
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None : |
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None : |
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ALLOW_CHARGE_SEPARATION = rdkit.Chem.rdchem.ResonanceFlags.ALL
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ALLOW_INCOMPLETE_OCTETS = rdkit.Chem.rdchem.ResonanceFlags.ALL
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CHI_OTHER = rdkit.Chem.rdchem.ChiralType.CHI_OTHER
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CHI_TETRAHEDRAL_CCW = rdkit.Chem.rdchem.ChiralType.CHI_TETRAHE
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CHI_TETRAHEDRAL_CW = rdkit.Chem.rdchem.ChiralType.CHI_TETRAHED
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CHI_UNSPECIFIED = rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED
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COMPOSITE_AND = rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE
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COMPOSITE_OR = rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_OR
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COMPOSITE_XOR = rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE
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KEKULE_ALL = rdkit.Chem.rdchem.ResonanceFlags.KEKULE_ALL
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UNCONSTRAINED_ANIONS = rdkit.Chem.rdchem.ResonanceFlags.UNCONS
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UNCONSTRAINED_CATIONS = rdkit.Chem.rdchem.ResonanceFlags.UNCON
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__package__ = None
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Returns the application's PeriodicTable instance. C++ signature : RDKit::PeriodicTable* GetPeriodicTable()
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LogErrorMsg( (str)arg1) -> None : Log a warning message to the RDKit error logs C++ signature : void LogErrorMsg(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
LogWarningMsg( (str)arg1) -> None : Log a warning message to the RDKit warning logs C++ signature : void LogWarningMsg(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
Wrap the internal RDKit streams so they go to python's SysStdErr C++ signature : void WrapLogs()
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_HasSubstructMatchStr( (str)pkl, (Mol)query [, (bool)recursionPossible=True [, (bool)useChirality=False [, (bool)useQueryQueryMatches=False]]]) -> bool : This function is included to speed substructure queries from databases, it's probably not of general interest. ARGUMENTS: - pkl: a Molecule pickle - query: a Molecule - recursionPossible: (optional) - useChirality: (optional) - useQueryQueryMatches: use query-query matching logic RETURNS: True or False C++ signature : bool _HasSubstructMatchStr(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDKit::ROMol [,bool=True [,bool=False [,bool=False]]]) |
C++ signature : void tossit()
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ALLOW_CHARGE_SEPARATION
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ALLOW_INCOMPLETE_OCTETS
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CHI_TETRAHEDRAL_CCW
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CHI_TETRAHEDRAL_CW
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COMPOSITE_AND
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COMPOSITE_XOR
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UNCONSTRAINED_ANIONS
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UNCONSTRAINED_CATIONS
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