experimental-design / bofire

Experimental design and (multi-objective) bayesian optimization.
https://experimental-design.github.io/bofire/
BSD 3-Clause "New" or "Revised" License
222 stars 23 forks source link

updated rdkit fragment/descriptor list #306

Closed simonsung06 closed 11 months ago

simonsung06 commented 1 year ago

The descriptors list for RDKit was changed recently therefore the indexes for the fragments in the list also changed. The number and type of fragments did not change; just that additional descriptors were added to RDKit.

Updated code so that it is more robust against these RDKit changes