cattsunami.core

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Submodules

• cattsunami.core.autoframe
• cattsunami.core.reaction

Classes

Reaction

Initialize Reaction object

Package Contents

class cattsunami.core.Reaction(reaction_db_path: str, adsorbate_db_path: str, reaction_id_from_db: int | None = None, reaction_str_from_db: str | None = None, reaction_type: str | None = None)

Initialize Reaction object

reaction_db_path

get_desorption_mapping(reactant)

Get mapping for desorption reaction