sentence-transformers 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] 
