UManSysProp

Multiphase system online property prediction

Welcome

UManSysProp is an online facility for calculating the properties of individual organic molecules, ensemble mixtures and aerosol particles. Built using open source chemical informatics, and currently hosted at the University of Manchester, the facilities are provided here via:

  • a browser-friendly web-interface.
  • a programmer friendly JSON API that enables you to call our suite of tools from your own code.
  • access to the source code behind all predictive techniques provided on the site.
The available facilities are listed below. To begin using our tools, click on a link to access the web-browser input forms:

The site is academically managed and developed by Dr David Topping. If you use predictions or developments from our facility, either via the web portal or source code, we request you reference the UManSysProp paper, which can be found here.

  • Topping, D., Barley, M., Bane, M. K., Higham, N., Aumont, B., Dingle, N., and McFiggans, G.: UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations, Geosci. Model Dev., 9, 899-914, doi:10.5194/gmd-9-899-2016, 2016.
For more information on the team behind the project, including funding sources and relevant publications, please click here .

Rather than automatically choosing a technique for each calculation, users have the option to select from a wide range of peer reviewed methods. The relevant literature for each method is listed in the 'bibiliography' section of this site. Where appropriate, users are provided with a brief summary on the applicability of individual techniques. Input is currently based on the SMILES string convention and users have the option to use a text based entry system, select pre-defined compounds or perform batch simulations with a file upload system.