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@datagrok/chem-draw-sketcher

v1.1.4

Published

Adds ChemDraw sketcher as one of the supported molecule sketchers

Downloads

146

Vulnerabilities

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Links

Maintainers

aparamonov_datagrokaparamonov_datagrokskalkinskalkindrizhinadrizhinappolovyi_datagrokppolovyi_datagrokaleksashka_11aleksashka_11

Keywords

Readme

ChemDraw

ChemDraw is a package for the Datagrok platform that registers PerkinElmer's ChemDrawJS molecule sketcher as one of the sketchers available through grok.chem.Sketcher. Once installed and licensed, it appears alongside OpenChemLib, Ketcher, and other registered sketchers wherever Datagrok prompts the user to draw a structure. The sketcher exchanges structures in SMILES, MOL V2000, MOL V3000, and SMARTS notations.

ChemDrawJS is a licensed PerkinElmer product. A valid license XML URL must be provided through the package's LicensePath setting; without it the sketcher displays "Licence is not available" and will not load.

Installation

  1. Install the latest version of the ChemDraw package from npm via the Packages tab in Datagrok.

    Installing the ChemDraw package from the Packages tab

  2. Open the package's settings on the property panel and paste your ChemDrawJS license XML URL into the License Path field. Click Save and reload the page.

    Setting the License Path in the package settings panel

  3. The ChemDraw sketcher is now available in the sketcher dropdown wherever a molecule editor is shown.

    Selecting ChemDraw from the sketcher dropdown