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Table 1 Attributes and methods supported by the Pybel Molecule object

From: Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Attribute Description*
OBMol The underlying OBMol object
atoms A list of Pybel Atoms
charge The total charge (GetTotalCharge)
data A MoleculeData object for access to data fields
dim The dimensionality of the coordinates (GetDimension)
energy The heat of formation (GetEnergy)
exactmass The mass calculated using isotopic abundance (GetExactMass)
flags The set of flags used internally by OpenBabel (GetFlags)
formula The stoichiometric formula (GetFormula)
mod The number of nested BeginModify() calls (Internal use) (GetMod)
molwt The standard molar mass (GetMolWt)
spin The total spin multiplicity (GetTotalSpinMultiplicity)
sssr The smallest set of smallest rings (GetSSSR)
title The title of the molecule (often the filename) (GetTitle)
unitcell Unit cell data (if present)
Method  
write Write the molecule to a file or return it as a string
calcfp Return a molecular fingerprint as a Fingerprint object
calcdesc Return the values of the group contribution descriptors
__iter__ Enable iteration over the Atoms in the Molecule
  1. *Where a Molecule attribute is a direct replacement for a 'Get' method of the underlying OBMol, the name of the method is given in parentheses.