Library Filtering

Functional Groups

• pyCheckmol: application for detecting functional groups of a molecule, created using features from the compiled checkmol
  

General

• DataBuster: chirality, duplicates, peptide-like and macrocycle-like structures, and PAINS alerts

  

Structural Alerts

• ChemFH: predicts potential frequent hitters across various parameters.

  

  

• adme-pred-py:
  

• medchem: Python library that proposes molecular filters and prioritization rules for a wide range of use cases relevant in drug discovery.
  

• pySmash: Python package and software for structural alerts generation and application
  

  

• rd_filters: provides a simple means of applying the functional group filters from the ChEMBL database, as well as a number of property filters from the RDKit, to a set of compounds.
  

  

Aggregators

• BADGER: Detection of Small Colloidal Aggregating Molecules Using the BAD Molecule Filter