| {"maykcaldas--dbSelfiesWL": {"description": "Non-Fullerene Acceptor Candidates for Organic Photovoltaics\n\n\nA list of chemical compounds used in biological assays.\n\n\nA list of natural products for cheminformatics.\n\n\nA list of commercially available chemical compounds.", "citation": "@article{lopez2017design,\n title={Design principles and top non-fullerene acceptor candidates for organic photovoltaics},\n author={Lopez, Steven A and Sanchez-Lengeling, Benjamin and de Goes Soares, Julio and Aspuru-Guzik, Al{'a}n},\n journal={Joule},\n volume={1},\n number={4},\n pages={857--870},\n year={2017},\n publisher={Elsevier}\n}\n\n\n@article{mendez2019chembl,\n title={ChEMBL: towards direct deposition of bioassay data},\n author={Mendez, David and Gaulton, Anna and Bento, A Patr{'\\i}cia and Chambers, Jon and De Veij, Marleen and F{'e}lix, Eloy and Magari{\\~n}os, Mar{'\\i}a Paula and Mosquera, Juan F and Mutowo, Prudence and Nowotka, Micha{\\l} and others},\n journal={Nucleic acids research},\n volume={47},\n number={D1},\n pages={D930--D940},\n year={2019},\n publisher={Oxford University Press}\n}\n\n\n\n@article{sorokina_coconut_2021,\n\ttitle = {{COCONUT} online: {Collection} of {Open} {Natural} {Products} database},\n\tvolume = {13},\n\tissn = {1758-2946},\n\turl = {https://doi.org/10.1186/s13321-020-00478-9},\n\tdoi = {10.1186/s13321-020-00478-9},\n\tnumber = {1},\n\tjournal = {Journal of Cheminformatics},\n\tauthor = {Sorokina, Maria and Merseburger, Peter and Rajan, Kohulan and Yirik, Mehmet Aziz and Steinbeck, Christoph},\n\tmonth = jan,\n\tyear = {2021},\n\tpages = {2},\n}\n\n\n\n@article{irwin2020zinc20,\n title={ZINC20\u2014a free ultralarge-scale chemical database for ligand discovery},\n author={Irwin, John J and Tang, Khanh G and Young, Jennifer and Dandarchuluun, Chinzorig and Wong, Benjamin R and Khurelbaatar, Munkhzul and Moroz, Yurii S and Mayfield, John and Sayle, Roger A},\n journal={Journal of chemical information and modeling},\n volume={60},\n number={12},\n pages={6065--6073},\n year={2020},\n publisher={ACS Publications}\n}", "homepage": "https://doi.org/10.1016/j.joule.2017.10.006\n\nhttps://www.ebi.ac.uk/chembl/\n\nhttps://coconut.naturalproducts.net/\n\nhttps://files.docking.org/zinc20-ML/", "license": "Non-commercial use only (https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license)\n\nCC BY-SA-3.0\n\nCC-BY-SA 2022\n\nunknown", "features": {"text": {"dtype": "string", "id": null, "_type": "Value"}}, "post_processed": null, "supervised_keys": null, "task_templates": null, "builder_name": null, "config_name": null, "version": null, "splits": {"train": {"name": "train", "num_bytes": 50134860792, "num_examples": 908086744, "dataset_name": "dbSelfiesWL"}, "test": {"name": "test", "num_bytes": 2640116268, "num_examples": 50487895, "dataset_name": "dbSelfiesWL"}, "validation": {"name": "validation", "num_bytes": 2802304900, "num_examples": 50605068, "dataset_name": "dbSelfiesWL"}}, "download_checksums": null, "download_size": 16631056060, "post_processing_size": null, "dataset_size": 55577281960, "size_in_bytes": 72208338020}} |