raulorteg/molminer
MolMiner, a generative model for fragment-based, 3D-aware, inverse conditional molecular design
MolMiner helps chemists and drug discovery scientists design novel molecules by assembling them from fragments. You provide desired molecular properties (like solubility or drug-likeness) and MolMiner generates 3D molecular structures that fit those criteria. This is ideal for researchers in materials science or pharmaceuticals.
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Use this if you need to generate new molecular structures with specific 3D characteristics and multiple desired properties for drug discovery or materials science.
Not ideal if you are only interested in 2D molecular design or if you do not need fragment-based molecule construction.
Stars
12
Forks
1
Language
Python
License
Apache-2.0
Category
Last pushed
Jun 11, 2025
Commits (30d)
0
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