Filter candidates and compute their properties

1. Filtering

For performing the filtering step you need to install the flamingo library. After you have install the library and its dependencies you can follow screening tutorial

2. Properties Calculation

Using the previous filtered candidates you can now compute and store the molecular properties using both the insilico-server and the moka client that interact with the web service.

Note

You don’t need to deploy or manage the web service, you only need to interact with the web service.

How to perform the calculations

1. You need to contact the insilico web service administrator that is Felipe Zapata (f.zapata@esciencecenter.nl) and provide him the candidates for which you want to compute the quantum chemistry properties, together with the CAT input that you are going to use to perform the simulation.

2. Install both the Moka and Flamingo libraries where you are going to run the calculations.
3. Follow the Moka instructions to perform the calcultions.
4. Follow the Moka instructions to report the results.

Keep in mind that if you don’t report the results back to the insilico web service, the data only lives in your computer and cannot be access by anyone else.