How to use gbyuvd/chemembed-chemselfies with sentence-transformers:
from sentence_transformers import SentenceTransformer model = SentenceTransformer("gbyuvd/chemembed-chemselfies") sentences = [ "[N] [C] [=N] [C] [=N] [C] [=C] [Ring1] [=Branch1] [S] [C] [=C] [C] [Branch1] [=Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [=C] [C] [=C] [Ring1] [N] [Ring1] [#C]", "[C] [C] [C] [C] [C@H1] [Branch2] [#Branch2] [Branch2] [N] [C] [=Branch1] [C] [=O] [C@@H1] [C] [C] [C] [C] [N] [C] [=Branch1] [C] [=O] [C] [C] [C@H1] [Branch2] [=Branch1] [S] [N] [C] [=Branch1] [C] [=O] [C@H1] [Branch1] [#Branch2] [C] [C] [C] [N] [=C] [Branch1] [C] [N] [N] [N] [C] [=Branch1] [C] [=O] [C@H1] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [C] [C] [N] [C] [=Branch1] [C] [=O] [C@H1] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [C] [C] [N] [C] [=Branch1] [C] [=O] [C@H1] [Branch1] [=Branch2] [C] [C] [=C] [NH1] [C] [=N] [Ring1] [Branch1] [N] [C] [=Branch1] [C] [=O] [C@H1] [Branch1] [C] [N] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [=Branch1] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@H1] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [Ring2] [=Branch1] [=C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [#Branch2] [C] [C] [C] [N] [=C] [Branch1] [C] [N] [N] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Branch2] [C] [C] [C] [=Branch1] [C] [=O] [O] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Branch2] [C] [C] [C] [Branch1] [C] [N] [=O] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Branch2] [C] [C] [C] [Branch1] [C] [N] [=O] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Branch2] [C] [C] [C] [Branch1] [C] [N] [=O] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [=Branch2] [C] [C] [=C] [NH1] [C] [=N] [Ring1] [Branch1] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Ring1] [C] [O] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [N] [=O] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [#Branch2] [C] [C] [C] [N] [=C] [Branch1] [C] [N] [N] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [=Branch1] [C] [C] [C] [C] [N] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Branch1] [C] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C@@H1] [Branch1] [Branch2] [C] [C] [C] [=Branch1] [C] [=O] [O] [C] [=Branch1] [C] [=O] [N] [C@H1] [Branch2] [Ring1] [Ring2] [C] [=Branch1] [C] [=O] [N] [C@H1] [Branch1] [=Branch1] [C] [Branch1] [C] [N] [=O] [C@@H1] [Branch1] [C] [C] [C] [C] [C@@H1] [Branch1] [C] [C] [C] [C]", "[C] [C] [=Branch1] [C] [=O] [N] [C@H1] [C@H1] [Branch2] [Ring2] [#Branch2] [O] [C@H1] [C@@H1] [Branch1] [C] [O] [C@@H1] [Branch1] [Ring1] [C] [O] [O] [C@@H1] [Branch2] [Ring1] [Branch1] [O] [C@H1] [C@H1] [Branch1] [C] [O] [C@@H1] [Branch1] [C] [O] [C@H1] [Branch1] [C] [O] [O] [C@@H1] [Ring1] [=Branch2] [C] [O] [C@@H1] [Ring2] [Ring1] [Branch1] [O] [O] [C@H1] [Branch1] [Ring1] [C] [O] [C@@H1] [Branch1] [C] [O] [C@@H1] [Ring2] [Ring1] [S] [O] [C@@H1] [O] [C@H1] [Branch1] [Ring1] [C] [O] [C@H1] [Branch1] [C] [O] [C@H1] [Branch1] [C] [O] [C@H1] [Ring1] [#Branch2] [O]", "[C] [C] [=C] [C] [=C] [C] [Branch2] [Ring1] [Ring1] [N] [C] [=Branch1] [C] [=O] [C] [O] [C] [=C] [C] [=C] [C] [Branch1] [C] [C] [=C] [Ring1] [#Branch1] [=C] [Ring2] [Ring1] [C]" ] embeddings = model.encode(sentences) similarities = model.similarity(embeddings, embeddings) print(similarities.shape) # [4, 4]
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