@datagrok/admetica NPM

Admetica

The Admetica package integrates Admetica, an open-source tool that provides an outstanding opportunity to evaluate ADMET properties. The main objective of this package is to allow researchers to filter molecules and select those that satisfy a specific criteria of the research.

With this package you can:

Get predictions for both individual structures and entire columns in your dataset.
Obtain a well-designed form and a VlaaiVis pie chart for each structure of your dataset to visualize your data effectively.
Gain a deeper understanding of each value with the help of tooltips and color-coding features.

To evaluate predictions for a single molecule:

Select the molecule of interest.
Navigate to Context Pane > Admetica.
Expand the relevant panes (Absorption, Distribution, Excretion, Toxicity, Summary) to view detailed results.

Predictions for a single molecule

To calculate the properties for the whole column:

Go to the Top menu > Chem > Admetica > Calculate…
In the dialog select:
- Table: Select the table you want to work with.
- Molecules: Select the column with molecules.
- Template: Select the template that defines how to interpret the results.
- Properties: Select the properties you want to calculate.
- Add piechart: Select to include a pie chart visualizing the data.
- Add form: Select to include a form.
Click OK to get the results

After that molecules with desired properties can be simply filtered using standard tools the platform provides.

Predictions for the molecule column