How to use Derify/ChemMRL with sentence-transformers:
from sentence_transformers import SentenceTransformer model = SentenceTransformer("Derify/ChemMRL", trust_remote_code=True) sentences = [ "COC(=O)c1sc(-c2ccc(C)cc2)c2c1NC(=O)C2(c1ccccc1)c1ccccc1", "COC(=O)c1sc(Nc2ccc(Br)cn2)c2c1NC(=O)C2(c1ccccc1)c1ccccc1", "CC[NH+]1CCOC(C(NN)c2ccccc2Br)C1", "CC([NH2+]C(C)c1ccccc1)C(=O)P(C)C(C)(C)C" ] embeddings = model.encode(sentences) similarities = model.similarity(embeddings, embeddings) print(similarities.shape) # [4, 4]
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