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1. transformers transformers Public

   Forked from huggingface/transformers

   🤗 Transformers: the model-definition framework for state-of-the-art machine learning models in text, vision, audio, and multimodal models, for both inference and training.

   Python

2. Dock-MD-FEP Dock-MD-FEP Public

   Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

   Jupyter Notebook 59 10

3. Dock-MD-BPMD Dock-MD-BPMD Public

   Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

   Jupyter Notebook 4 1

4. labodock_binder labodock_binder Public

   Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

   Jupyter Notebook 8 3

5. covid_classification covid_classification Public

   (Classification) A very handy neural network model to train a model for covid active small molecule then makes prediction

   Jupyter Notebook

6. awesome-cheminformatics awesome-cheminformatics Public

   Forked from hsiaoyi0504/awesome-cheminformatics

   A curated list of Cheminformatics libraries and software.