ChemotonΒΆ
- Introduction
- License and Copyright Information
- Installation
- Tutorial
- How to Cite
- Support and Contact
- Chemoton API
- Engine
- Gears
- Steering Wheel
- Utilities
calculation_exists_in_id_set()
calculation_exists_in_structure()
get_calculation_id()
get_calculation_id_from_structure()
get_common_calculation_ids()
identical_reaction()
lastmodified_since()
model_query()
optimized_labels()
optimized_labels_enums()
query_calculation_in_id_set()
select_calculation_by_structures()
stationary_points()
stop_on_timeout
ReactiveComplexes
InterReactiveComplexes
assemble_reactive_complex()
LebedevSphere
UnitCircle
insert_initial_structure()
ComponentDistanceTuple
deserialize_molecules()
distinct_atoms()
distinct_components()
distinguish_components()
get_atom_pairs()
make_sorted_pair()
mol_from_cbor()
mol_to_cbor()
pruned_atom_pairs()
unpruned_atom_pairs()
- Changelog