├── 3dposition.ipynb ├── ADOE+BO.ipynb ├── BLOX_demo.ipynb ├── MMPA_try1.ipynb ├── QA.ipynb ├── SRU_timeseries_rnn.ipynb ├── Simulated_Annealing.ipynb ├── casual_inference.ipynb ├── chemge_discover.ipynb ├── d_reduction_and_kmeans.ipynb ├── descr_sumarry.ipynb ├── frg_ring_linker_split.ipynb ├── matinfo.ipynb ├── mol2grid_demo.ipynb ├── multiple_inputs_model.ipynb ├── network_analysis.ipynb ├── physbo_try.ipynb ├── pymatgen_crystal_system_prediction.ipynb ├── pytorch_dataloader_example.ipynb ├── shap_unhash.ipynb ├── smiles_and_selfies.ipynb └── umap.ipynb /3dposition.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/3dposition.ipynb -------------------------------------------------------------------------------- /ADOE+BO.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/ADOE+BO.ipynb -------------------------------------------------------------------------------- /BLOX_demo.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/BLOX_demo.ipynb -------------------------------------------------------------------------------- /MMPA_try1.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/MMPA_try1.ipynb -------------------------------------------------------------------------------- /QA.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/QA.ipynb -------------------------------------------------------------------------------- /SRU_timeseries_rnn.ipynb: 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https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/chemge_discover.ipynb -------------------------------------------------------------------------------- /d_reduction_and_kmeans.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/d_reduction_and_kmeans.ipynb -------------------------------------------------------------------------------- /descr_sumarry.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/descr_sumarry.ipynb -------------------------------------------------------------------------------- /frg_ring_linker_split.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/frg_ring_linker_split.ipynb 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https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/pytorch_dataloader_example.ipynb -------------------------------------------------------------------------------- /shap_unhash.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/shap_unhash.ipynb -------------------------------------------------------------------------------- /smiles_and_selfies.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/smiles_and_selfies.ipynb -------------------------------------------------------------------------------- /umap.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/onecoinbuybus/chemoinformatics/HEAD/umap.ipynb --------------------------------------------------------------------------------