├── LICENSE ├── README.md ├── chembl_100k.smi.gz ├── chembl_drugs.smi ├── rapids_kmeans.ipynb └── rapids_tsne_umap.ipynb /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/rapids_cheminformatics/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # rapids 2 | Some demos using NVIDIA RAPIDS for Cheminformatics 3 | -------------------------------------------------------------------------------- /chembl_100k.smi.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/rapids_cheminformatics/HEAD/chembl_100k.smi.gz -------------------------------------------------------------------------------- /chembl_drugs.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/rapids_cheminformatics/HEAD/chembl_drugs.smi -------------------------------------------------------------------------------- /rapids_kmeans.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/rapids_cheminformatics/HEAD/rapids_kmeans.ipynb -------------------------------------------------------------------------------- /rapids_tsne_umap.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/rapids_cheminformatics/HEAD/rapids_tsne_umap.ipynb --------------------------------------------------------------------------------