MAPS simulation technologies are provided within an infrastructure which offers a unique combination of data management and Python based scripting.
Simple drag-and-drop operations move projects, molecules, experiments and study tables between MAPS client and database(s). Search for properties in combination with 2D sub-structures then produce flexible reports. Consolidate knowledge by keeping only one copy of each unique molecule. Web service API which is easy to access from any programming environment plus python modules for scripted data exchange between MAPS database and either MAPS client or the filesystem
Prepare and execute sophisticated simulation protocols, then repeat these for any number of models. Creation of new toolbar icons enable users to launch their scripts from the MAPS client. Examples are provided of building models, running simulations and post-processing experimental results.