A probabilistic molecular fingerprint for big data settings.

Published in: Journal of cheminformatics (2018)

MHFP6 is a new molecular fingerprint, encoding circular substructures, which outperforms ECFP4 for analog searches while allowing the direct application of locality sensitive hashing algorithms. It should be well suited for the analysis of large databases. The source code for MHFP6 is available on GitHub ( https://github.com/reymond-group/mhfp ).

Keyphrases

big data
machine learning
artificial intelligence
deep learning
single molecule
quality control