Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
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A curated list of resources for machine learning for small-molecule drug discovery
- awesome-list
- machine-learning
- cheminformatics
- drug-discovery
Python for chemoinformatics
- chemoinformatics
- scikit-learn
- cheminformatics
- python
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models