Clustering molecules with HDBSCAN and predict chemical space with scikit-learn #chemoinformatics #RDKit

The contents of the post is almost same as yesterday’s one that was for souyaku-advent calendar 2019. In drug discovery area we often discuss about compound chemical space. Chemist should be explore chemical space to find new IP space etc. It is defined with descriptors, fingerprint and biological response etc… It is often high dimensional