rdkit.Chem.rdchem

Package rdkit :: Package Chem :: Module rdchem |
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# Module rdchem

    Module containing the core chemistry functionality of the RDKit

Classes | [hide private]
| Atom The class to store Atoms.
| AtomMonomerInfo The class to store monomer information attached to Atoms
| AtomMonomerType
| AtomPDBResidueInfo The class to store PDB residue information attached to Atoms
| Bond The class to store Bonds.
| BondDir
| BondStereo
| BondType
| ChiralType
| CompositeQueryType
| Conformer The class to store 2D or 3D conformation of a molecule
| EditableMol an editable molecule class
| HybridizationType
| Mol The Molecule class.
| PeriodicTable A class which stores information from the Periodic Table.
| QueryAtom The class to store QueryAtoms.
| QueryBond The class to store QueryBonds.
| RWMol The RW molecule class (read/write)
| ResonanceFlags
| ResonanceMolSupplier A class which supplies resonance structures (as mols) from a mol.
| RingInfo contains information about a molecule's rings
| _ROAtomSeq Read-only sequence of atoms, not constructable from Python.
| _ROBondSeq Read-only sequence of bonds, not constructable from Python.
| _ROQAtomSeq Read-only sequence of atoms matching a query, not constructable from Python.
| _listPN5RDKit4AtomE
| _listPN5RDKit4BondE

Functions | [hide private]
    PeriodicTable :
GetPeriodicTable() Returns the application's PeriodicTable instance. |
LogErrorMsg(...) LogErrorMsg( (str)arg1) -> None : Log a warning message to the RDKit error logs |
LogWarningMsg(...) LogWarningMsg( (str)arg1) -> None : Log a warning message to the RDKit warning logs |
    None :
WrapLogs() Wrap the internal RDKit streams so they go to python's SysStdErr |
_HasSubstructMatchStr(...) _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. |
    None :
tossit() C++ signature :... |

Variables | [hide private]
| ALLOW_CHARGE_SEPARATION = `rdkit.Chem.rdchem.ResonanceFlags.ALL`...``
| ALLOW_INCOMPLETE_OCTETS = `rdkit.Chem.rdchem.ResonanceFlags.ALL`...``
| CHI_OTHER = `rdkit.Chem.rdchem.ChiralType.CHI_OTHER`
| CHI_TETRAHEDRAL_CCW = `rdkit.Chem.rdchem.ChiralType.CHI_TETRAHE`...``
| CHI_TETRAHEDRAL_CW = `rdkit.Chem.rdchem.ChiralType.CHI_TETRAHED`...``
| CHI_UNSPECIFIED = `rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED`
| COMPOSITE_AND = `rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE`...``
| COMPOSITE_OR = `rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_OR`
| COMPOSITE_XOR = `rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE`...``
| KEKULE_ALL = `rdkit.Chem.rdchem.ResonanceFlags.KEKULE_ALL`
| UNCONSTRAINED_ANIONS = `rdkit.Chem.rdchem.ResonanceFlags.UNCONS`...``
| UNCONSTRAINED_CATIONS = `rdkit.Chem.rdchem.ResonanceFlags.UNCON`...``
| __package__ = `None` hash(x)

Function Details | [hide private]

### GetPeriodicTable() |
        Returns the application's PeriodicTable instance.

        C++ signature :
            RDKit::PeriodicTable* GetPeriodicTable()
Returns:
    PeriodicTable :

### LogErrorMsg(...) |
    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(...) |
    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> >)

### WrapLogs() |
        Wrap the internal RDKit streams so they go to python's SysStdErr

        C++ signature :
            void WrapLogs()
Returns:
    None :

### _HasSubstructMatchStr(...) |
    _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]]])

### tossit() |
        C++ signature :
            void tossit()
Returns:
    None :

Variables Details | [hide private]

  ### ALLOW_CHARGE_SEPARATION Value:
      rdkit.Chem.rdchem.ResonanceFlags.ALLOW_CHARGE_SEPARATION

  ### ALLOW_INCOMPLETE_OCTETS Value:
      rdkit.Chem.rdchem.ResonanceFlags.ALLOW_INCOMPLETE_OCTETS

  ### CHI_TETRAHEDRAL_CCW Value:
      rdkit.Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CCW

  ### CHI_TETRAHEDRAL_CW Value:
      rdkit.Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CW

  ### COMPOSITE_AND Value:
      rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_AND

  ### COMPOSITE_XOR Value:
      rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_XOR

  ### UNCONSTRAINED_ANIONS Value:
      rdkit.Chem.rdchem.ResonanceFlags.UNCONSTRAINED_ANIONS

  ### UNCONSTRAINED_CATIONS Value:
      rdkit.Chem.rdchem.ResonanceFlags.UNCONSTRAINED_CATIONS