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 | Â |
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 |