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README.md
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* metal ions: Ca, Co, Cu, Fe, K, Mg, Mn, Na, Zn
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* small molecules: ADP, ATP, GTP, GDP, FAD, NAD, NAP, NDP, HEM, HEC, CIT, CLA
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---
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license: cc-by-4.0
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---
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* metal ions: Ca, Co, Cu, Fe, K, Mg, Mn, Na, Zn
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* small molecules: ADP, ATP, GTP, GDP, FAD, NAD, NAP, NDP, HEM, HEC, CIT, CLA
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### Setup Instructions
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1. Install the huggingface cli `pip install -U "huggingface_hub[cli]"`
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2. Download the checkpoints with `hf download ada-f/ATOMICA`
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3. Known issue: `ATOMICA_checkpoints/ligand/small_molecules/NAD/NAD_v2.pt` has a [HuggingFace server-side issue](https://github.com/mims-harvard/ATOMICA/issues/8) where the uploaded and downloaded file does not match. In the interim, please use the checkpoint provided on [Google Drive](https://drive.google.com/file/d/1Dwajwx7hgOCEZYN2qwl6H8vJsnwcZSov/view?usp=sharing).
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---
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license: cc-by-4.0
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---
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