scbirlab/steshin-2023-lohi
Lo-Hi Benchmark Data from Simon Steshin, Lo-Hi: Practical ML Drug Discovery Benchmark, available from the GitHub repositiory. We used schemist (which in turn uses RDKit) to add molecuar weight, Murcko scaffold, Crippen cLogP, and topological surface area. Dataset Details From the original README: Hit Identification The goal of the Hit Identification task is to find novel molecules that have desirable property, but are dissimilar from the molecules… See the full description on the dataset page: https://huggingface.co/datasets/scbirlab/steshin-2023-lohi.
| Author / organization | scbirlab |
|---|---|
| License (as declared) | mit |
| Downloads | 170 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 31 October 2024 |
| Last updated at source | 31 October 2024 |
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- 17 Oct 2026 Description: Lo-Hi Benchmark Data from Simon Steshin, Lo-Hi: Practical ML Drug Discovery Benchmark, available from the GitHub repositiory. We used schemist (which in turn uses RDKit) to add molecuar weight, Murcko scaffold, Crippen cLogP, and topologica → Lo-Hi Benchmark Data from Simon Steshin, Lo-Hi: Practical ML Drug Discovery Benchmark, available from the GitHub repositiory. We used schemist (which in turn uses RDKit) to add molecuar weight, Murcko scaffold, Crippen cLogP, and topologica
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