Reposted by @julianpollmann.bsky.social
Our fingerprint analysis work has now been published 🎉
--> link.springer.com/article/10.1...
Also check out our small helper library #chemap
--> github.com/matchms/chemap
(work together with @julianpollmann.bsky.social)
#cheminformatics #openscience #Python
link.springer.com
Count your bits: fingerprint benchmarking to assess broad chemical space representation - Journal of Cheminformatics
Quantifying molecular similarity is a cornerstone of cheminformatics, underpinning applications from virtual screening and nearest-neighbor search to chemical space visualization and the evaluation of...