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Attributes and methods supported by the Pybel Molecule object |
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| Attribute |
Description* |
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| 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) |
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| Method |
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| 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 |
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*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. | |
O'Boyle et al. Chemistry Central Journal 2008 2:5 doi:10.1186/1752-153X-2-5 |
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