Package rdkit :: Package Chem :: Module rdchem

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 :