Yes, StarDrop is highly customisable and can be extended to integrate both external data sources and third-party computational models or algorithms via its built-in Python scripting API.
If you wish to import data sets from external databases web-based services, or other third-party application, you can create your own Python plug-in script that interacts with said data source. StarDrop already provides several downloadable plug-in scripts for importing data from sources like Molport, Enamine, eMolecules, and a few others. You may also be interested in the Query Interface, another custom script we have on offer which is especially designed to import data sets from data sources such as SQL tables, flat files (.csv, .sdf, .txt, etc.), internally maintained web services, and other database types.
If you are interested in integrating custom models or algorithms, there are two main approaches:
1. Create Custom Python Scripts
Create your own custom Python script for StarDrop as described in Section 2 and Section 4 of the StarDrop Scripting and Customisation Guide. You may then either write up your custom algorithm within the Python script or make a call to an external application. This approach allows you to integrate your algorithms/ applications via sub-menu items within the Custom Scripts menu at the top of the StarDrop Client.
2. Model Server Integration
You can also create Python scripts for the StarDrop Model server which can act as custom models, as described within Section 3.1 of the StarDrop Scripting and Customisation Guide. By doing so, you may integrate your own custom models into the Models tab within the StarDrop Client. This approach is recommended for computationally expensive algorithms in order to free up resources on your own device where the StarDrop Client is installed; This computational optimisation requires the Model Server to be installed on a separate Linux machine which the StarDrop Client can connect to.
If the third-party application you wish to integrate a Docking algorithm that generates one or more quantifiably-scored poses for any given protein-ligand combination (wherein the ligand is a molecule coming from a StarDrop data set), then you may be interested in the PGI (Pose Generation Interface), a built-in module specifically designed for integrating Docking executables such as MOE or Glide.
For documentation on StarDrop’s Python Scripting API, please download the StarDrop Scripting and Customisation Guide PDF for the latest StarDrop release from the appropriate link on the StarDrop Installers web page, access it via the Help menu in StarDrop, or feel free to ask our support staff at support@optibrium.com for a copy.
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