API Reference#

bitbirch

BitBirch 'Lean' class for fast, memory-efficient O(N) clustering

fingerprints

Utilites for manipulating fingerprints and fingerprint files

smiles

SMILES manipulation

similarity

Optimized molecular similarity calculators

multiround

Multi-round BitBirch workflow for clustering huge datasets in parallel

analysis

Analysis of clustering results

plotting

Plotting and visualization convenience functions