Python API Documentation

Pages:

• Geometry class
  • Geometry
• Reading and Writing Files
  • FileReader class
  • FileWriter class
• Finders
  • get_class()
  • BondsFrom
  • WithinBondsOf
  • BondedTo
  • WithinRadiusFromPoint
  • WithinRadiusFromAtom
  • NotAny
  • AnyTransitionMetal
  • AnyNonTransitionMetal
  • HasAttribute
  • VSEPR
  • BondedElements
  • NumberOfBonds
  • ChiralCentres
  • ChiralCenters
  • FlaggedAtoms
  • DummyAtoms
  • CloserTo
  • IsElement
  • OfType
  • Aromatics
  • ONIOMLayer
  • AmideCarbon
  • Bridgehead
  • SpiroCenters
  • Residue
• theory module
  • Theory class
  • Theory parameters
  • JobType classes
  • Basis Set classes
  • Method classes
  • EmpiricalDispersion class
  • ImplicitSolvent class
  • IntegrationGrid class
• Atom class
  • Atom
• Component class
  • Component
• Substituent class
  • Substituent
• Ring class
  • Ring
• Spectra
  • Signal
  • Signals
  • HarmonicVibration
  • AnharmonicVibration
  • Frequency
  • ValenceExcitation
  • SOCExcitation
  • TransientExcitation
  • ValenceExcitations
  • Shift
  • NMR
• CompOutput class
  • CompOutput
• Orbital class
  • Orbitals
• SubmitProcess class
  • SubmitProcess
• JSON Caching
  • ATEncoder
  • ATDecoder
• PointGroup class
  • PointGroup
• Utilities
  • range_list()
  • proj()
  • quat_matrix()
  • uptri2sym()
  • float_vec()
  • add_dict()
  • resolve_concatenation()
  • combine_dicts()
  • subtract_dicts()
  • integrate()
  • same_cycle()
  • shortest_path()
  • prune_branches()
  • to_closing()
  • rotation_matrix()
  • mirror_matrix()
  • fibonacci_sphere()
  • lebedev_sphere()
  • gauss_legendre_grid()
  • perp_vector()
  • get_filename()
  • boltzmann_coefficients()
  • boltzmann_average()
  • glob_files()
  • angle_between_vectors()
  • getuser()
  • available_memory()
  • pascals_triangle()
  • get_outfile()
  • xyzzy_cross()