Membrizard/ml_conformer_generator
Shape-constrained molecule generation via Equivariant Diffusion and GCN
This tool helps computational chemists and drug designers create new drug-like molecules that fit a specific 3D shape, such as a protein binding pocket. You provide a target shape or a reference molecule, and it generates chemically valid 3D molecular structures that closely match that spatial arrangement. This is ideal for early-stage drug discovery and lead optimization workflows.
Use this if you need to design novel molecules with a desired 3D shape to interact with a specific biological target or to find similar molecules with different chemical structures.
Not ideal if your primary goal is to generate molecules without any spatial constraints or if you require generating very large molecules (outside the 15-39 heavy atom range) or elements not listed.
Stars
13
Forks
2
Language
Python
License
Apache-2.0
Category
Last pushed
Mar 18, 2026
Commits (30d)
0
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