User Inputs

Molecules are provided to Screenie in the SMILES representation. A single SMILES string (label “1” in Figure 1) or a “.csv” file containing a set of SMILES strings in a single column can be provided (label “2” in Figure 1) by the user. When providing a “.csv” file, the file can have multiple columns, but only one column needs to be specified as the column containing the SMILES strings to be analysed using the drop-down menu (label “3” in Figure 1). An example of an input “.csv” file can be downloaded using the “Download Sample” button (label “4” in Figure 1). After entering a single SMILES or a “.csv” file of SMILES strings, clicking the “Submit” button (label “5” in Figure 1) calculates and displays the calculated properties of the submitted molecule(s).

Figure 1. The Screenie module screen, with the functions of the user input panel labelled. 1 - input field for a single SMILES string option; 2 - browse option, an input field for a “.csv” file of SMILES strings; 3 - drop-down menu for specifying the relevant column of the “.csv” file; 4 - button for downloading an illustrative “.csv” file; 5 - button for submitting the job and displaying calculated properties.

When the “Submit” button is clicked, a green pop-up message appears, mentioning the Job ID. At the same time, the submitted job gets listed in the table of jobs below the pop-up message.