Resources for CompChem

Resources for CompChem

This is a growing list of resources for computational chemistry and engineering.

Python Libraries

  • Cheminformatics
    • RDKit - General Purpose cheminformatics
    • Chempy - General purpose chemistry, has a nice kinetics packag
    • Cirpy - Conversion between different molecular representations
  • Deep Learning
    • DeepChem - General purpose library for deep learning in chemistry
    • Chemprop - Message Passing Neural Networks for property prediction
  • Optimization