Chapter 3: QsarDB Editor manual
The user interface of QDB Editor has two main parts:
- a toolbar for file and data import/export operations
- a tabbed editor panel for changing the QDB archive content.
Toolbar
The toolbar provides quick access to the following operations:
New
It creates a new QDB archive.
Open
It opens an existing QDB archive.
Quit
It will quit the QsarDB Editor.
Import data
Import data to the QDB archive. It supports the following file types:
- comma or tab separated values files (csv, tsv)
- Excel spreadsheets (xls, xlsx)
- OpenDocument spreadsheets (ods)
- structure-data files (sdf).
Save
Save changes that were made to the QDB archive.
Save a copy
Make a copy of your QDB archive.
Export to zip
Create a ZIP file with the QDB archive content.
Editor panel
The editor panel includes a separate tab for each component of the QDB archive:
Archive
Archive tab characterizes the QDB archive as a whole.
Compounds
Compounds tab lists chemical compounds in the QDB archive. Chemical compounds are categorized as molecular compounds, salts, intermetallic compounds or complex compounds.
Properties
Property represents an experimentally measured parameter(s) that are dependent varibles in the QSAR models. The same term applies both for biological activities, physicochemical properties, or any other experimentally measured response types.
Descriptors
Descriptors tab represents an experimental or theoretically calculated parameter(s) that are used as an independent variable in QSAR models.
Models
Models tab represents a mathematical relationship(s) that relates a Property (dependent variable) with one or more Descriptors (independent variables).
Predictions
Predictions tab represents Model evaluation results for a set of Compounds during the training or validation or testing exercises.
Validation
Automated tests to check the quality of QDB archives.
Visualizer
Tools to visualize the content of the QDB archive.
