All modules for which code is available
- builtins
- stk._internal.atom
- stk._internal.atom_info
- stk._internal.bond
- stk._internal.bond_info
- stk._internal.building_block
- stk._internal.constructed_molecule
- stk._internal.construction_result.construction_result
- stk._internal.construction_state.construction_state
- stk._internal.construction_state.graph_state
- stk._internal.construction_state.molecule_state.molecule_state
- stk._internal.databases.constructed_molecule
- stk._internal.databases.molecule
- stk._internal.databases.mongo_db.constructed_molecule
- stk._internal.databases.mongo_db.molecule
- stk._internal.databases.mongo_db.value
- stk._internal.databases.value
- stk._internal.ea.crossover.genetic_recombination
- stk._internal.ea.crossover.molecule_crosser
- stk._internal.ea.crossover.random
- stk._internal.ea.crossover.record
- stk._internal.ea.evolutionary_algorithm.evolutionary_algorithm
- stk._internal.ea.fitness_calculators.fitness_calculator
- stk._internal.ea.fitness_calculators.fitness_function
- stk._internal.ea.fitness_calculators.property_vector
- stk._internal.ea.fitness_normalizers.add
- stk._internal.ea.fitness_normalizers.divide_by_mean
- stk._internal.ea.fitness_normalizers.fitness_normalizer
- stk._internal.ea.fitness_normalizers.multiply
- stk._internal.ea.fitness_normalizers.null
- stk._internal.ea.fitness_normalizers.power
- stk._internal.ea.fitness_normalizers.replace_fitness
- stk._internal.ea.fitness_normalizers.sequence
- stk._internal.ea.fitness_normalizers.shift_up
- stk._internal.ea.fitness_normalizers.sum
- stk._internal.ea.generation
- stk._internal.ea.molecule_record
- stk._internal.ea.mutation.mutator
- stk._internal.ea.mutation.random
- stk._internal.ea.mutation.random_building_block
- stk._internal.ea.mutation.random_topology_graph
- stk._internal.ea.mutation.record
- stk._internal.ea.mutation.similar_building_block
- stk._internal.ea.plotters.progress
- stk._internal.ea.plotters.selection
- stk._internal.ea.selection.batch
- stk._internal.ea.selection.selectors.above_average
- stk._internal.ea.selection.selectors.best
- stk._internal.ea.selection.selectors.filter_batches
- stk._internal.ea.selection.selectors.filter_molecules
- stk._internal.ea.selection.selectors.remove_batches
- stk._internal.ea.selection.selectors.remove_molecules
- stk._internal.ea.selection.selectors.roulette
- stk._internal.ea.selection.selectors.selector
- stk._internal.ea.selection.selectors.stochastic_universal_sampling
- stk._internal.ea.selection.selectors.tournament
- stk._internal.ea.selection.selectors.worst
- stk._internal.elements
- stk._internal.functional_group_factories.alcohol_factory
- stk._internal.functional_group_factories.aldehyde_factory
- stk._internal.functional_group_factories.amide_factory
- stk._internal.functional_group_factories.boronic_acid_factory
- stk._internal.functional_group_factories.bromo_factory
- stk._internal.functional_group_factories.carboxylic_acid_factory
- stk._internal.functional_group_factories.dibromo_factory
- stk._internal.functional_group_factories.difluoro_factory
- stk._internal.functional_group_factories.diol_factory
- stk._internal.functional_group_factories.fluoro_factory
- stk._internal.functional_group_factories.functional_group_factory
- stk._internal.functional_group_factories.iodo_factory
- stk._internal.functional_group_factories.primary_amino_factory
- stk._internal.functional_group_factories.ring_amine_factory
- stk._internal.functional_group_factories.secondary_amino_factory
- stk._internal.functional_group_factories.smarts
- stk._internal.functional_group_factories.terminal_alkene_factory
- stk._internal.functional_group_factories.terminal_alkyne_factory
- stk._internal.functional_group_factories.thioacid_factory
- stk._internal.functional_group_factories.thiol_factory
- stk._internal.functional_groups.alcohol
- stk._internal.functional_groups.aldehyde
- stk._internal.functional_groups.alkene
- stk._internal.functional_groups.alkyne
- stk._internal.functional_groups.amide
- stk._internal.functional_groups.boronic_acid
- stk._internal.functional_groups.bromo
- stk._internal.functional_groups.carboxylic_acid
- stk._internal.functional_groups.dibromo
- stk._internal.functional_groups.difluoro
- stk._internal.functional_groups.diol
- stk._internal.functional_groups.fluoro
- stk._internal.functional_groups.functional_group
- stk._internal.functional_groups.generic_functional_group
- stk._internal.functional_groups.iodo
- stk._internal.functional_groups.primary_amino
- stk._internal.functional_groups.ring_amine
- stk._internal.functional_groups.secondary_amino
- stk._internal.functional_groups.single_atom
- stk._internal.functional_groups.thioacid
- stk._internal.functional_groups.thiol
- stk._internal.json_serde.constructed_molecule
- stk._internal.json_serde.molecule
- stk._internal.key_makers.inchi
- stk._internal.key_makers.inchi_key
- stk._internal.key_makers.molecule
- stk._internal.key_makers.smiles
- stk._internal.molecule
- stk._internal.optimizers.collapser
- stk._internal.optimizers.mchammer
- stk._internal.optimizers.null
- stk._internal.optimizers.optimizer
- stk._internal.optimizers.periodic_collapser
- stk._internal.optimizers.spinner
- stk._internal.periodic_info
- stk._internal.reaction_factories.dative_reaction_factory
- stk._internal.reaction_factories.generic_reaction_factory
- stk._internal.reaction_factories.reaction_factory
- stk._internal.reactions.dative_reaction.dative_reaction
- stk._internal.reactions.one_one_reaction
- stk._internal.reactions.one_two_reaction
- stk._internal.reactions.reaction.reaction
- stk._internal.reactions.reaction.reaction_result
- stk._internal.reactions.ring_amine_reaction
- stk._internal.reactions.two_two_reaction
- stk._internal.topology_graphs.cage.cage
- stk._internal.topology_graphs.cage.eight_plus_sixteen
- stk._internal.topology_graphs.cage.eight_plus_twelve
- stk._internal.topology_graphs.cage.five_plus_ten
- stk._internal.topology_graphs.cage.four_plus_eight
- stk._internal.topology_graphs.cage.four_plus_four
- stk._internal.topology_graphs.cage.four_plus_six
- stk._internal.topology_graphs.cage.four_plus_six_2
- stk._internal.topology_graphs.cage.m12l24
- stk._internal.topology_graphs.cage.m24l48
- stk._internal.topology_graphs.cage.m2l4_lantern
- stk._internal.topology_graphs.cage.m3l3_triangle
- stk._internal.topology_graphs.cage.m3l6
- stk._internal.topology_graphs.cage.m4l4_square
- stk._internal.topology_graphs.cage.m4l4_tetrahedron
- stk._internal.topology_graphs.cage.m4l6_tetrahedron
- stk._internal.topology_graphs.cage.m4l6_tetrahedron_spacer
- stk._internal.topology_graphs.cage.m4l8
- stk._internal.topology_graphs.cage.m6l12_cube
- stk._internal.topology_graphs.cage.m6l2l3_prism
- stk._internal.topology_graphs.cage.m8l6_cube
- stk._internal.topology_graphs.cage.one_plus_one
- stk._internal.topology_graphs.cage.six_plus_eight
- stk._internal.topology_graphs.cage.six_plus_nine
- stk._internal.topology_graphs.cage.six_plus_twelve
- stk._internal.topology_graphs.cage.ten_plus_twenty
- stk._internal.topology_graphs.cage.three_plus_six
- stk._internal.topology_graphs.cage.twelve_plus_thirty
- stk._internal.topology_graphs.cage.twenty_plus_thirty
- stk._internal.topology_graphs.cage.two_plus_four
- stk._internal.topology_graphs.cage.two_plus_three
- stk._internal.topology_graphs.cage.two_plus_two
- stk._internal.topology_graphs.cage.vertices
- stk._internal.topology_graphs.cof.cof
- stk._internal.topology_graphs.cof.hexagonal
- stk._internal.topology_graphs.cof.honeycomb
- stk._internal.topology_graphs.cof.kagome
- stk._internal.topology_graphs.cof.linkerless_honeycomb
- stk._internal.topology_graphs.cof.periodic_hexagonal
- stk._internal.topology_graphs.cof.periodic_honeycomb
- stk._internal.topology_graphs.cof.periodic_kagome
- stk._internal.topology_graphs.cof.periodic_linkerless_honeycomb
- stk._internal.topology_graphs.cof.periodic_square
- stk._internal.topology_graphs.cof.square
- stk._internal.topology_graphs.cof.vertices
- stk._internal.topology_graphs.edge
- stk._internal.topology_graphs.edge_group
- stk._internal.topology_graphs.host_guest.complex
- stk._internal.topology_graphs.host_guest.vertices
- stk._internal.topology_graphs.macrocycle.macrocycle
- stk._internal.topology_graphs.macrocycle.vertices
- stk._internal.topology_graphs.metal_complex.bidentate_square_planar
- stk._internal.topology_graphs.metal_complex.cis_protected_square_planar
- stk._internal.topology_graphs.metal_complex.metal_complex
- stk._internal.topology_graphs.metal_complex.octahedral
- stk._internal.topology_graphs.metal_complex.octahedral_delta
- stk._internal.topology_graphs.metal_complex.octahedral_lambda
- stk._internal.topology_graphs.metal_complex.paddlewheel
- stk._internal.topology_graphs.metal_complex.porphyrin
- stk._internal.topology_graphs.metal_complex.square_planar
- stk._internal.topology_graphs.metal_complex.vertices
- stk._internal.topology_graphs.polymer.linear
- stk._internal.topology_graphs.polymer.vertices
- stk._internal.topology_graphs.rotaxane.nrotaxane
- stk._internal.topology_graphs.rotaxane.vertices
- stk._internal.topology_graphs.small.ncore
- stk._internal.topology_graphs.small.vertices
- stk._internal.topology_graphs.topology_graph.topology_graph
- stk._internal.topology_graphs.vertex
- stk._internal.utilities.utilities
- stk._internal.writers.mdl_mol
- stk._internal.writers.pdb
- stk._internal.writers.turbomole
- stk._internal.writers.xyz