deGrootLab
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pmx
pmx PublicForked from dseeliger/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
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rel_ddG_MerckDataSet_JCIM
rel_ddG_MerckDataSet_JCIM PublicRelative free energy calculation data for the Merck protein-ligand set
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abs_dG_paper_ChemScience2021
abs_dG_paper_ChemScience2021 Publicstructures and data for https://doi.org/10.1039/D1SC03472C
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- active_learning_JCTC2022 Public Forked from zetadin/active_learning_JCTC2022
Fata from the alchemy+ML paper in JCTC 2022
deGrootLab/active_learning_JCTC2022’s past year of commit activity - icolos_pmx_paper_2022 Public
deGrootLab/icolos_pmx_paper_2022’s past year of commit activity - rel_ddG_MerckDataSet_JCIM Public
Relative free energy calculation data for the Merck protein-ligand set
deGrootLab/rel_ddG_MerckDataSet_JCIM’s past year of commit activity