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1. cdx-to-smiles-extractor cdx-to-smiles-extractor Public

   To extract pasted chemdraw from PowerPoint (Windows version only), convert them into Smiles, and put into Excel

   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 11

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 3 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 6 3

5. rd_filters rd_filters Public

   Forked from PatWalters/rd_filters

   A script to run structural alerts using the RDKit and ChEMBL

   Python

6. pycdxml pycdxml Public

   Forked from kienerj/pycdxml

   Tools to automatically convert and proccess cdx and cdxml files in python

   Python