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 package
    • 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
    • Summit - The first python package dedicated to reaction optimization
    • Chembo

General Tools

  • Version Control
    • Github: My favorite version control platform. Most of the open-source community is here, and the a steady diet of new features have been released since their acquisition by Microsoft.
    • Data Version Control (DVC): Lightweight tool for keeping track of large files (data, models, figures) that works with git but stores files elsewhere (e.g., google drive).