besmarts.cluster.cluster_assignment module¶

besmarts.cluster.cluster_assignment

Data structures for associating data to SMILES.

class besmarts.cluster.cluster_assignment.smiles_assignment_float(smiles, selections)[source]¶

Bases: smiles_assignment

compute(idx) → List[float][source]¶

copy()[source]¶

selections: Dict[Sequence[int], List[float]]¶

smiles: str¶

besmarts.cluster.cluster_assignment.smiles_assignment_float_compute(sa: smiles_assignment_float, idx: Sequence[int]) → List[float][source]¶

besmarts.cluster.cluster_assignment.smiles_assignment_float_copy(sa) → smiles_assignment_float[source]¶

class besmarts.cluster.cluster_assignment.smiles_assignment_str(smiles, selections)[source]¶

Bases: smiles_assignment

compute(idx) → str[source]¶

copy()[source]¶

selections: Dict[Sequence[int], str]¶

smiles: str¶

besmarts.cluster.cluster_assignment.smiles_assignment_str_compute(sa: smiles_assignment_str, idx: Sequence[int]) → str[source]¶

besmarts.cluster.cluster_assignment.smiles_assignment_str_copy(sa) → smiles_assignment_str[source]¶

besmarts.cluster.cluster_assignment.smiles_assignment_str_diff(A: smiles_assignment_str, B: smiles_assignment_str)[source]¶

besmarts.cluster.cluster_assignment.smiles_assignment_str_modified(A: List[smiles_assignment_str], B: List[smiles_assignment_str])[source]¶