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