Library Filtering

Functional Groups

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

Structural Alerts

• adme-pred-py:
  
• ChemFH: predicts potential frequent hitters across various parameters.
  
• 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