Observation_mixins
Pre-built observation handlers.
- class conformer_rl.environments.environment_components.obs_mixins.GraphObsMixin
Bases:
objectRepresents molecule as a PyTorch Geometric graph where no information is included for each (node) and each edge is represented by a 6-tuple as generated by
bond_type().- _obs() Tuple[torch_geometric.data.Batch, List[List[int]]]
- Returns
The Batch object contains the Pytorch Geometric graph representing the molecule. The list of lists of integers is a list of all the torsions of the molecule, where each torsion is represented by a list of four integers, where the integers are the indices of the four atoms making up the torsion.
- Return type
Tuple[Batch, List[List[int]]
- class conformer_rl.environments.environment_components.obs_mixins.AtomTypeGraphObsMixin
Bases:
objectRepresents molecule as a PyTorch Geometric graph where each node contains information about the atom’s element.
- _obs() Tuple[torch_geometric.data.Batch, List[List[int]]]
- Returns
The Batch object contains the Pytorch Geometric graph representing the molecule. The list of lists of integers is a list of all the torsions of the molecule, where each torsion is represented by a list of four integers, where the integers are the indices of the four atoms making up the torsion.
- Return type
Tuple[Batch, List[List[int]]
- class conformer_rl.environments.environment_components.obs_mixins.AtomCoordsTypeGraphObsMixin
Bases:
objectRepresents molecule as a PyTorch Geometric graph where each node contains information about the atom’s element and three-dimensional coordinates.
- _obs() Tuple[torch_geometric.data.Batch, List[List[int]]]
- Returns
The Batch object contains the Pytorch Geometric graph representing the molecule. The list of lists of integers is a list of all the torsions of the molecule, where each torsion is represented by a list of four integers, where the integers are the indices of the four atoms making up the torsion.
- Return type
Tuple[Batch, List[List[int]]