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Initial commit for diffdock

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dfty
2026-01-28 12:44:37 +08:00
commit 3d3fbe6311
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assets/batch_template.csv Normal file
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complex_name,protein_path,ligand_description,protein_sequence
example_1,protein1.pdb,CC(=O)Oc1ccccc1C(=O)O,
example_2,,COc1ccc(C#N)cc1,MSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYK
example_3,protein3.pdb,ligand3.sdf,
1 complex_name protein_path ligand_description protein_sequence
2 example_1 protein1.pdb CC(=O)Oc1ccccc1C(=O)O
3 example_2 COc1ccc(C#N)cc1 MSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYK
4 example_3 protein3.pdb ligand3.sdf