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Top 2 molecular-design open source projects

perses
Experiments with expanded ensembles to explore chemical space
✭ 99
pythonJupyter NotebookTeXsimulationmolecular-dynamicsopenmmmolecular-designfree-energy-perturbationexpanded-ensemblesrelative-free-energy
DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
✭ 23
javaJupyter NotebookRoffshellgenetic-algorithmcomputational-chemistryvirtual-screeningcombinatorialmolecular-designmolecular-modelingde-novo-design
1-2 of 2 molecular-design projects