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@datagrok/chemspace

v1.1.4

Published

Integration with Chemspace. Allows to search for molecules available in Chemspace, and provides contextual information for the current molecule.

Downloads

104

Vulnerabilities

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Links

Git

Maintainers

aparamonov_datagrokaparamonov_datagrokskalkinskalkindskatovdskatovspodgrokspodgrokstleonidstleonid

Keywords

Readme

Chemspace

Chemspace is a package for the Datagrok platform that provides integration with the Chemspace, a service for online shopping for the chemical building blocks.

There are two ways to use it: as an application, or as an info panel for chemical structures.

Application

The application allows to search the Chemspace, and show results in the table view. Sketch the structure using the sketcher in the right panel, and use controls below it to filter results.

Direct link: https://public.datagrok.ai/apps/Chemspace

Application

Info-panel

This info-panel shows exact, similar and substructure matches found in the Chemspace for the currently selected molecule. To make a molecule current, either click on it in a table, or sketch it using Chem | Sketch.

Click on a molecule in the 'Chemspace' panel to open the corresponding page on chem-space.com.

Info-panel