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
업데이트됨 4/10/2026
스타
785
포크
125
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.
설치
$ install --globalskills.sh
사용법
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use compbio-diffdock-docking