rdkit.Chem.rdchem

Package rdkit :: Package Chem :: Module rdchem |
[hide private]
[frames] | no frames]

# Module rdchem

    Module containing the core chemistry functionality of the RDKit

Classes | [hide private]
| Atom The class to store Atoms.
| Bond The class to store Bonds.
| BondDir
| BondStereo
| BondType
| ChiralType
| 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.
| 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.
| _listPN5RDKit4AtomE
| _listPN5RDKit4BondE

Functions | [hide private]
    PeriodicTable :
GetPeriodicTable() Returns the application's PeriodicTable instance. | source code
_HasSubstructMatchStr(...) _HasSubstructMatchStr( (str)pkl, (Mol)query [, (bool)recursionPossible=True [, (bool)useChirality=False]]) -> bool : This function is included to speed substructure queries from databases, it's probably not of general interest. | source code
    None :
tossit() C++ signature :... | source code

Function Details | [hide private]

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

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

### _HasSubstructMatchStr(...) | source code
    _HasSubstructMatchStr( (str)pkl, (Mol)query [, (bool)recursionPossible=True [, (bool)useChirality=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)

          RETURNS: 1 or 0

        C++ signature :
            bool _HasSubstructMatchStr(std::string,RDKit::ROMol [,bool=True [,bool=False]])

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