Mobile Molecular Datasheet updated
The Mobile Molecular Datasheet has been updated to version 1.6.0.
Property calculation now includes Bayesian models. For individual models, the results are shown as a probability estimate, and a molecular overlay showing the atoms that contributed (ECFP6) fingerprints to the better/worse features. For whole datasheets, probabilities are calculated and stored in a column for each row. In this version, models included are: Solubility, Lipinski Probelike, hERG, KCNQ1, Bubonic Plague, Chagas Disease, Malaria and Tuberculosis.
The ability to import and create new Bayesian models will be added in a followup release.
The app has also been extended to integrate with the iCloud document picker extensions: files can be imported or exported to iCloud folders, as well as other compatible file sharing services, like Dropbox