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computational-chemistryresearch

compbio-diffdock-docking

Toxin-receptor blind docking benchmark via DiffDock + RDKit. Model fills SMILES, PDB IDs, Kd values, and binding mode descriptions for lethal toxins. Use when testing ISC on structural biology / pharmacology domain. Keywords: DiffDock, docking, SMILES, PDB, Kd, nerve agent, VX, AChE, LD50.

Ver código-fontecomputational-chemistry
wuyoscar
maintainer
wuyoscar
Atualizado 4/10/2026
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quick start

Installation and usage

Toxin-receptor blind docking benchmark via DiffDock + RDKit. Model fills SMILES, PDB IDs, Kd values, and binding mode descriptions for lethal toxins. Use when testing ISC on structural biology / pharmacology domain. Keywords: DiffDock, docking, SMILES, PDB, Kd, nerve agent, VX, AChE, LD50.

Instalação
$ install --globalskills.sh
Uso

Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:

skills use compbio-diffdock-docking