stko
stko
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Cage optimisation workflow
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Modules
stko
stko.functional_groups
stko.molecular_utilities
stko.molecule_analysis
stko.topology_functions
stko.MoleculeT
MoleculeT
stko.ConstructedMoleculeT
stko.calculate_angle
stko.calculate_dihedral
stko.cap_absolute_value
stko.get_approximate_cell_size
stko.get_atom_distance
stko.get_from_parameters
stko.get_metal_atoms
stko.get_torsion_info_angles
stko.is_valid_xtb_solvent
stko.mol_from_mae_file
stko.move_generated_macromodel_files
stko.unit_vector
stko.vector_angle
stko.Aligner
stko.AlignmentPotential
stko.Collapser
stko.CollapserMC
stko.ConstructedMoleculeTorsionCalculator
stko.ConstructedMoleculeTorsionResults
stko.Du
stko.ETKDG
stko.EnergyResults
stko.GulpUFFMDOptimizer
stko.GulpUFFOptimizer
stko.KabschRmsdCalculator
stko.MAEExtractor
stko.MDAnalysis
stko.MMFF
stko.MMFFEnergy
stko.MacroModelForceField
stko.MacroModelMD
stko.MatchedTorsionCalculator
stko.MetalOptimizer
stko.MoleculeSplitter
stko.MoleculeTransformer
stko.Network
stko.NullOptimizer
stko.OpenBabel
stko.OpenBabelEnergy
stko.OpenMMEnergy
stko.OpenMMForceField
stko.OpenMMMD
stko.OptWriterSequence
stko.Optimizer
stko.OptimizerSequence
stko.OrcaEnergy
stko.OrcaExtractor
stko.OrcaResults
stko.PlanarityCalculator
stko.PlanarityResults
stko.PositionedAtom
stko.RmsdCalculator
stko.RmsdMappedCalculator
stko.RmsdResults
stko.ShapeCalculator
stko.ShapeResults
stko.TopologyExtractor
stko.TopologyInfo
stko.Torsion
stko.TorsionCalculator
stko.TorsionInfo
stko.TorsionResults
stko.TryCatchOptimizer
stko.UFF
stko.UFFEnergy
stko.UnitCell
stko.XTB
stko.XTBCREST
stko.XTBEnergy
stko.XTBExtractor
stko.XTBFF
stko.XTBFFCREST
stko.XTBResults
stko.ZMatrix
stko.CalculatorError
stko.ConvergenceError
stko.ConversionError
stko.DifferentAtomError
stko.DifferentMoleculeError
stko.ExpectedMetalError
stko.ForceFieldError
stko.ForceFieldSetupError
stko.InputError
stko.InvalidSolventError
stko.LewisStructureError
stko.NotCompletedError
stko.NotStartedError
stko.OptimizerError
stko.PathError
stko.SettingConflictError
stko.WrapperNotInstalledError
stko
Modules
stko
stko.MoleculeT
View page source
stko.MoleculeT
stko.
MoleculeT
=
~MoleculeT
Type parameter matching any
stk.Molecule
or subclasses.