In order to define a new custom calculator for experimental values please follow the step described below
(Figures 1, 2 and 3):
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, for example “Custom WS calculator” (1), fill the same name in the About form (title is required field at a minimum) (2), confirm by OK (3) then select a calculator type (2D or 3D) (4), define a unit (if any), in the current case the unit is “mg/l” (5) and specify the appropriate decimal or thousand separator (depends on regional settings of the PC) (6).
Figure 2
To complete the configuration, follow the steps explained below and visualized on Figure 3:
To import the file with data which he/she has prepared in advance, click Add from file (1). The selected file appears under Sources (2). In order to calculate results for the chemicals that are not included in the custom file, this custom file should be combined with some of the existing calculators. Click Add existing (3) to see the relevant (with respect to unit) calculators available in Toolbox. Select an existing calculator (4), confirm by OK and it will also appear under Sources (5). Select the way how these calculators will be used - select the Hierarchy option (6), which firstly will check for available experimental data in the custom file and then, if no data is available, will use the selected existing calculator (i.e. it will use the sources in an hierarchical order). Additionally, a short description could be defined (optional) (7). Finally click OK (8).
Figure 3
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 4):
Figure 4