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computational-chemistryresearch
diffdock
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
maintainer
lingxling
अपडेट किया गया 3/22/2026
स्टार
39
फोर्क
3
quick start
Installation and usage
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
इंस्टॉलेशन
$ install --globalskills.sh
उपयोग
इंस्टॉल करने के बाद, आप टर्मिनल में यह कमांड चलाकर इस स्किल का उपयोग कर सकते हैं:
skills use diffdock