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).
Journals
- Cheminformatics
- Journal of Cheminformatics
- Journal of Chemical Information and Modeling
- Chemical Science (they sometimes have interesting work)
- ACS Central Science (some of the big deep learning papers have been here)
- Chemical Engineering
- Chemical Engineering Journal
- AIChE Journal
- Organic Process Research and Development
- Reaction Chemistry and Engineering
Conferences
- NeurIPs ML4 Molecules Workshop
- International Conference on Machine Learning and AI in (bio)Chemical Engineering
- ACS National Meeting
- AIChE National Meeting
Courses
- Coursera machine learning by Andrew Ng
- Introducing Cheminformatics
- Reinforcement Learning by David Silver