Screenshots¶

The screenshot images below show the panels and dialogs of ilib diverse's graphical user interface.

Random mode and ordered groups mode¶

"Random mode" can be used for creating diverse libraries with randomly chosen fragments (choice probability can be influenced by setting "weights"). The advanced "Ordered groups mode" allows the design of library compounds by chaining single fragments or fragment groups. The atom reactivity editor can be used to review and change ilib diverse's pre-defined classification of atom reactivities.

Random mode¶

Random mode screenshot

Atom reactivity editor¶

Atom editor screenshot

Flask mode¶

Flask mode screenshot

Library inspection¶

Libraries can be inspected while they are generated. 2D depiction of generated compounds is shown alongside property distributions and a library generation report summarizing the relevant filters.

Compounds¶

Library compounds view

Property distribution¶

Property distribution histogram

Generation report¶

Library generation report

Filter settings¶

A variety of filter settings (see also Features) can be applied to the generated virtual compounds. Physico-chemical property filters and stereo assignment / filter settings are configured in dedicated dialogs.

Filter settings¶

Filter settings screenshot

Stereo settings¶

Stereo settings screenshot