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AIS-RoChem3D

molecular-representation

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AIS-RoChem3D / examples /example_smiles.csv

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Add clean AIS-RoChem3D inference package and vocab

a5ac66a verified about 1 month ago

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	name,smiles
	aspirin,CC(=O)Oc1ccccc1C(=O)O
	caffeine,Cn1cnc2c1c(=O)n(C)c(=O)n2C