1.0.2 • Published 9 months ago

@datagrok/admetica v1.0.2

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github
Last release
9 months ago

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

See also:

1.0.2

9 months ago

1.0.1

10 months ago

1.0.0

10 months ago