Context Cheminformatics (also known as chemoinformatics, chemioinformatics and chemical informatics) is the use of computer and informational techniques applied to a range of problems in the field of chemistry. This dataset is used in the process of drug discovery. Content This dataset contains data from NCI database and MoleculeNet. Molecular descriptors are calculated for these datasets using Mordred Module. - https://cactus.nci.nih.gov/download/nci/index.html - http://moleculenet.ai/datasets-1 - https://github.com/mordred-descriptor/mordred - https://www.rdkit.org/docs/GettingStartedInPython.html - https://arxiv.org/abs/1703.00564