Mobile Molecular DataSheet1.6.12 - App Store

The Mobile Molecular DataSheet (MMDS) provides a way to view and edit chemical structure diagrams on an iPhone, iPod or iPad. The unique and innovative sketcher is optimized for the touchscreen interface, and allows professional quality molecular structures to be drawn quickly and efficiently.

Molecules are organized in collections of datasheets. Individual molecules, or whole datasheets, can be shared via iTunes or sent by email, using the standard MDL MOL and SDfile formats, which allows the data to be integrated into any external workflow.

The app comes with a collection of template libraries, which can be customized to make drawing of new structures even more convenient.

MMDS is the ideal companion app for any scientist or student who needs to draw chemical structures when a desktop or laptop computer is not available.

Version History Upgraded to latest iOS version. 1.6.12 01/03/2019 Maintenance release. 1.6.11 02/05/2018 Updated for iOS 11. 1.6.10 11/13/2017 Bugfixes. 1.6.8 01/06/2017 Fixed a bug that was preventing file importing in iOS 9. 1.6.7 01/14/2016 Updated for iOS 9, and using full screen size of iPad Pro. 1.6.6 11/24/2015 A news ticker has been added to the bottom right corner of the main screen, with uptodate information about developments in the mobile chemistry space. It can be switched on or off using the configuration settings. 1.6.5 09/21/2015 Maintenance release. 1.6.4 09/12/2015 Fixed a bug regarding importing of some Bayesian models. 1.6.3 06/30/2015 Can now export molecules and reactions as PDF files, which can be copied to the clipboard or attached to outgoing emails. PDF-on-clipboard is an easy way to transfer vector graphics into other apps, such as Keynote and Pages.

Loading time performance has been improved by making the Bayesian models parsed independently. 1.6.2 05/19/2015 Bayesian models can now be imported: the 8 prepackaged models can be supplemented with models built with other software. 1.6.1 03/10/2015 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. 1.6.0 02/06/2015 A number of structure-based properties can be calculated within the app. For one molecule at a time, visual previews are available for: molecular formula & weight, heavy atoms, H-bond acceptors & donors, rotatable bonds, log P, molar refractivity, atomic valence violations, stereochemistry (R/S and E/Z), tautomers, PAINS filter matches, and mass distribution. These properties can also be calculated for whole datasheets. 1.5.9 01/19/2015 Maintenance release: bugfixes. 1.5.8 01/08/2015 Updated the title banner for editing molecules, reactions and datasheets. Can now rename individual entries from the structure editor. 1.5.7 12/04/2014 Molecular sketcher buttons now adapt more specifically to different phone/tablet sizes, including structure template menus shown on the right hand side for the iPad. Tooltips are now more closely integrated into the sketching process, which makes learning the interface more effective. 1.5.6 11/07/2014 Upgraded to iOS 8 and the new iPhone form factors. 1.5.5 10/01/2014 Abbreviation editor has been improved, and now also supports superscripts (e.g. for labels like iPr, and isotopes). 1.5.4 09/03/2014 Minor bugfixes. Reactions can now be exported as a single MDL Molfile, with all components crammed into the structure. 1.5.3 08/20/2014 Searching has additional options, and improved importing of results. 1.5.2 02/19/2014 Bug fixes relating to molecule searching. 1.5.1 02/04/2014 Upgraded to iOS 7. Allows landscape mode on iPhone. Added two major features: sequential pipeline tools and pharmacological assay lookup (using OpenPHACTS). 1.5.0 01/23/2014 Redesigned the menu system used by the front page view. Overhauled the data importing process. 1.4.9 12/20/2013 Sketcher improvements: crayon gestures for adding rings and lines; traversal gesture for growing rings from bonds; and a "band-aid" feature for fixing badly drawn chain bonds. 1.4.8 11/22/2013 Updated for iOS 7, and fixed a crash bug with the new OS. 1.4.7 09/25/2013