Published September 28, 2022
| Version v1
Dataset
Open
DiffLinker Evaluation Files
Creators
Description
This dataset contains ground-truth SMILES and SDF files of molecules, fragments and linkers from all test sets (recomputed with OpenBabel) + SMILES of the training linkers – for computing novelty
Files
Files
(9.2 MB)
| Name | Size | Download all |
|---|---|---|
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md5:b269ce0b604db7f73f13ad0cb2e9d6c1
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951.9 kB | Download |
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md5:2b94ad9fe17735cb827ef54929396a3b
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37.0 kB | Download |
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md5:7649b86c1da89e7931ca681809e32411
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3.7 MB | Download |
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md5:8f2bb4602605651fba8b50f6fae5073b
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132.3 kB | Download |
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md5:8f940ce5b41b044bcdc1ec935a51b959
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985.0 kB | Download |
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md5:66e7fdefd857a4542ee8a135c0680e1f
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1.6 MB | Download |
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md5:0df352a8f3e34bf033aa7d244f596ff6
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55.1 kB | Download |
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md5:57ab3ab03cb5214fe4c677a39f97a898
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746.5 kB | Download |
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md5:7a71ee95f74adcd4d25d3ebfdd4db4cc
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914.2 kB | Download |
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md5:e015e42efd8b49aec6bedbdb28139f12
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34.9 kB | Download |
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md5:b6a89b8fceb4e38465082e2e7c1562d0
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53.9 kB | Download |