Datasets with SMILES and Mordred descriptors.

The CEP (Clean Energy Project) dataset includes the candidate molecules that are suitable for solar cell materials. The power conversion efficiency (PEC) dataset has 29,978 compounds, and corresponding CEP values and Mordred descriptors. data source: Hachmann, J., Olivares-Amaya, R., Atahan-Evrenk, S., Amador-Bedolla, C., S ́anchez-Carrera, R.S., Gold-Parker, A., Vogt, L., Brockway, A.M., Aspuru-Guzik, A.: The harvard clean energy project: large-scale computational screening and design of organic photovoltaics on the world community grid. The Journal of Physical Chemistry Letters 2(17), 2241–2251 (2011)The Malaria dataset includes the experimentally measured half-maximal effective concentration (EC50) values of a sulfide-resistant strain of Plasmodium falciparum, which is the source of malaria. The Malaria dataset has 9,998 compounds and their EC50 values and Mordred descriptors. data source: Gamo, F.-J., Sanz, L.M., Vidal, J., Cozar, C., Alvarez, E., Lavandera, J.-L., Vanderwall, D.E., Green, D.V.S., Kumar, V., Hasan, S., Brown, J.R., Peishoff, C.E., Cardon, L.R., Garcia-Bustos, J.F.: Thousands of chemical starting points for anti-malarial lead identification. Nature 465(7296), 305–310 (2010 The Lipophilicity dataset contains an octanol/water distribution coefficient at pH 7.4 measured experimentally. The dataset has 4200 compounds and their corresponding values and Mordred descriptors. data source: Wen, N., Liu, G., Zhang, J., Zhang, R., Fu, Y., Han, X.: A fingerprints based molecular property prediction method using the bert model. Journal of Cheminformatics 14(1), 71 (2022) https://doi.org/10.1186/s13321-022-00650-3 9Log P - Small commercial molecules with octanol/water values. 250k molecules and smiles