Module Hierarchy

• PyBabel: PyBabel v0.1alpha This a Python re-implmentation of some of Babel v1.6 functionalities, including: - Atom hybridization assignment (from geometry) - Gasteiger charges calculations - atom type conversions - properties from atom element name - finding rings - assigning bond orders - identifying aromatic rings - adding hydrogen atoms I - Atom hybridization assignment: The AtomHybridization class allows to assign atom types.
• PyBabel.addh: This file implements the AddHydrogens class.
• PyBabel.aromatic: This file implements the Aromatic class.
• PyBabel.atomTypes: This file implements the AtomHybridization class that can be used to assign atom types.
• PyBabel.babelAtomTypes
• PyBabel.babelElements
• PyBabel.bo: This file implements the BondOrder class that can be used to compute bond order.
• PyBabel.cycle: This file implements the RingFinder class that can be used to identify rings in molecules.
• PyBabel.gasteiger: This file implements the gasteiger class.
• PyBabel.tools
• PyBabel.util: This file defines constants and a few functions used throughout the package