WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
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The fast Continuous Wavelet Transform (fCWT) is a library for fast calculation of CWT.
- cwt
- matlab
- cpp
- optimization
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry