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.
maintainer
wuyoscar
更新于 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.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use compbio-diffdock-docking