bblean.analysis#

Analysis of clustering results

Functions

`scaffold_analysis`	Perform a scaffold analysis of a sequence of smiles
`cluster_analysis`	Perform a cluster analysis starting from clusters, smiles, and fingerprints

Classes

`ScaffoldAnalysis`
`ClusterAnalysis`

bblean.analysis.scaffold_analysis(smiles, fp_kind='ecfp4')[source]#

Perform a scaffold analysis of a sequence of smiles

Note that the order of the input smiles is not relevant

bblean.analysis.cluster_analysis(clusters, fps=None, smiles=(), n_features=None, top=20, assume_sorted=True, scaffold_fp_kind='ecfp4', input_is_packed=True, min_size=0)[source]#

Perform a cluster analysis starting from clusters, smiles, and fingerprints