Open miquelduranfrigola opened 2 weeks ago
/approve
@miquelduranfrigola ersilia model respository has been successfully created and is available at:
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README.md
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Model Name
Chemical space 2D projections against ChemDiv
Model Description
This tool performs PCA, UMAP and tSNE projections taking a 100k ChemDiv diversity set as a chemical space of reference. The Ersilia Compound Embeddings as used as descriptors. Four PCA components and two UMAP and tSNE components are returned.
Slug
chemical-space-projections-chemdiv
Tag
Descriptor
Publication
https://www.chemdiv.com/catalog/diversity-libraries/representative-diversity-libraries-out-of-1-6m-stock/
Source Code
https://github.com/ersilia-os/compound-embedding
License
GPL-3.0-or-later