Extended-Connectivity Fingerprint in APL
Summary
An in-depth look at Extended Connectivity Fingerprints (ECFP) and the Morgan algorithm, with a focus on implementing ECFP in APL and validating results against RDKit's Morgan fingerprint. The post explains the limitations of the original Morgan scheme, outlines three ECFP modifications (fixed iterations, preserving invariants, and hashing), and showcases code-golf style implementations across Python and APL with open-source references.