Chemical compound data from PubChem database. IUPAC Name: 7-propylhexadecane. Molecular Formula: C19H40. Molecular Weight: 268.5. This dataset contains comprehensive...
This dataset contains supplementary code, images and models for the publication „Efficient Surrogate Models for Materials Science Simulations: Machine Learning-based Prediction of Microstructure Prope
2 JSON dicts that list the connectivity features (key) ECFP4 (including the ECFP2) as detected by the GetMorganFingerprint function of the RDkit program. One files encompass all the 556,187 ECFP4 of t