August 17, 2021

ChemPlanner – Starting Material Cost Limit (USD/mol)

A Starting Materials Cost Limit option is now present on the Retrosynthesis Plan Options page. This value will be used to terminate the retrosynthesis plan when it reaches a commercially available starting material with a cost below the threshold established by the limit if the plan has not yet reached the selected synthetic depth. The default value is 1000 USD/mol and that limit is used unless a different value is entered by the user.

When viewing or downloading the resulting retrosynthesis plan, the starting material cost limit is displayed in the Plan Options section.

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ChemPlanner – Elevating Alternatives

When viewing a retrosynthesis plan, an indicator is now present on the transformation node indicating the number of transformations that are currently available for that step of the plan. Clicking the node opens the Alternative Steps dialog.

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Download Filter Contents

An option to download the filter contents for substance, reaction, reference, supplier, and Markush result sets is now available at the bottom of the filters on result set pages.

Clicking the Download icon opens a popup window. There are two options to choose the quantity of filter values to download:

If there are no filters applied in the result set, the Applied Filter Values is inactive.

If the All Filter Values option is selected, the Download button is inactive until the user makes selections in the Filters section.

Clicking the Download button downloads the selected filter contents in an .xlsx file, with each filter appearing on a separate sheet. A default File Name is assigned to the downloaded file, but the user may change the name prior to downloading.

Only the top 1000 filter values are downloaded for each filter type when the All Filter Values quantity option is selected.

Clicking the X or the Cancel button closes the window with no changes.

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Redesign Spectrum Detail Page

The Spectrum Detail page was updated by moving the substance image to the left of the spectral image and adding a flyout menu to provide additional navigation options for the user. The flyout menu is accessed by clicking the CAS Registry Number.  

The Spectrum Summary and Conditions sections have also been moved to the left of the spectral image with the ability to collapse the view, and the Solvent names are now active links that open a flyout menu for additional options as well.

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Sticky Sort Preferences

Result set sort options are now a sticky preference. Subsequent views of a result set are sorted in accordance with the last selected sort option for each result type.

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Journal Name Search Improvements

Journal names can now be searched by all titles, alternate titles, and abbreviations for each CODEN in accordance with CASSI data.

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Add ACD Spectra

Additional experimental spectra with searchable peak data of the following types and counts have been added to the available content:

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Incorporate Non-Patent Literature in Biosequence Display and Individual Sequence Crossover

Non-patent literature was added to biosequence search results. Non-patent literature is now displayed on the References tab for each corresponding sequence and will be available in reference results accessed via the individual crossover.

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