QSAR Toolbox Helpdesk

In order to define a new custom calculator for experimental values please follow the step described below (Figures 1 and 2):

1. Click Options;

2. Go to Modules;

3. Click over Calculators;

4. Click Define a new calculator (Figure 1).

Figure 1

New window appears (Figure 2). The user has to: enter a calculator title (1), select a calculator type (2D or 3D) (2),  define an unit (if any) (3) and to import the file with data which he/she is prepared (4). Finally click OK (5).

Figure 2

The external text file with values should be with the following structure:SMILES<>Tab<>Value<>TAB<>Units .

When the parameter has no unit (e.g. logKow), the file should consists of SMILES<>Tab<>Value<>TAB only.

The structure of the needed text file when we have no units is presented on the snapshot below (Figure 3):

Figure 3