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.
  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.
 
_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 :

_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::string,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