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.

Conformer
The class to store 2D or 3D conformation of a molecule

EditableMol
an editable molecule class

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]

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

source code

_HasSubstructMatchStr(...)
This function is included to speed substructure queries from databases, it's probably not of general interest.

source code

tossit(...)
C++ signature:...

source code

Function Details

[hide private]

GetPeriodicTable(...)

source code

Returns the application's PeriodicTable instance.


C++ signature:
    GetPeriodicTable(void) -> RDKit::PeriodicTable*

_HasSubstructMatchStr(...)

source code

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:
    _HasSubstructMatchStr(std::string pkl, RDKit::ROMol query, bool recursionPossible=True, bool useChirality=False) -> bool

tossit(...)

source code

C++ signature:
tossit(void) -> void*