WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
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Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation
Accelerated similarity searching of small molecules (bioconductor package)