FAQ about TB v.4

How to determine the applicability domain of profiling and to create a report for the profiling results without going to the DGF?
The results of the profilers in the Profiling module are NOT predictions. Therefore they have no domain. The profiling results just represent structural f...
Tue, 23 May, 2017 at 3:21 PM
Can i import a .txt file with CAS numbers only?
Version 4 allows for import of .smi and .sdf files (<Input> tab, <Chemical List> group, <List> button). However, .smi files with CAS only ...
Mon, 24 Apr, 2017 at 11:32 AM
How to define a new calculator?
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 Mo...
Fri, 11 Aug, 2017 at 3:26 PM
How to run QSAR Toolbox 4.1.1 on multiple accounts on Windows Server 2012
Q: We would like to install the newest Toolbox on our latest computer:  Windows Server 2012.  We would like to have the server and client/s installed there ...
Thu, 19 Oct, 2017 at 3:01 PM
I do not remember my PostgreSQL password. What i have to do?
Please follow the steps described in the attached document.
Wed, 21 Dec, 2022 at 5:52 PM
I only see 2 simulators using the WebAPI. How do I get the rest?
Due to a limitation of the integration protocol, some WebAPI users may not see all metabolism simulators returned from a call to the metabolism endpoint. In...
Fri, 20 Jul, 2018 at 10:20 AM
How to update Toolbox v.4.2 to Toolbox v.4.2.1?
Please follow the illustrated steps below in order to update Toolbox v.4.2 to Toolbox v.4.2.1 Double click on the Patch executable Click on Update> b...
Tue, 23 Oct, 2018 at 9:41 AM
Can i import an inventory with some additional metadata?
Import of additional metadata (e.g. internal Id numbers) was possible in the previous version of the Toolbox (TB v3.4), but it is not implemented in version...
Tue, 23 Oct, 2018 at 1:58 PM
Why i do not see the experimental data for the metabolites in the Data matrix report?
Q: I enter a chemical and multiply it by using a metabolic simulator. Profile and gather experimental data for the target and generated metabolites. Then i ...
Wed, 24 Oct, 2018 at 4:29 PM
"PROFILING TIMEOUT" result. What does it mean?
The Toolbox database is disseminated with cached profiling results in order the categorization/subcategorization process to be accelerated. However, sometim...
Thu, 22 Nov, 2018 at 9:18 AM