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1. BAT_Heme BAT_Heme Public

   BAT_Heme is an extension of BAT.py v2.2 designed to support binding free-energy (BFE) calculations for heme-containing enzymes, such as nitric oxide synthases (NOS) and cytochrome P450 proteins.

   Python

2. chembl_target_predictions chembl_target_predictions Public

   Forked from chembl/chembl_target_predictions

   Set of script used by ChEMBL group to generate target predictions

   Python

3. deep-molecular-massspec deep-molecular-massspec Public

   Forked from brain-research/deep-molecular-massspec

   Mass Spectrometry for Small Molecules using Deep Learning

   Python

4. openmm_md_framework openmm_md_framework Public

   Framework to automate openmm runs starting from amber parameters and coordinates: prmtop and inpcrd

   Python

5. streamlit_cheminfo streamlit_cheminfo Public

   streamlit apps for cheminformatics

   Python