November 16, 2021

Search Isotopes by Structure

This feature allows users to search substances, reactions, references, and suppliers by structures with isotopes at specific locations.  The feature can be used to search for atoms with Abnormal or Specific mass in addition to the default Any mass.  

To assign a non-default mass setting to an atom in CASDraw, right-click  an atom to display the Specify Atomic Mass window.

Select Abnormal to search for all non-naturally abundant isotopes or Specific to search for a specific isotope. Clicking Cancel closes the window with no changes to the structure. Clicking OK assigns the selected attribute to the atom. If a non-default mass has been assigned to an atom, an asterisk appears next to the atom on the canvas to indicate that a non-default mass attribute has been assigned. Hovering over the atom displays a tool tip showing the mass attribute which has been assigned.

To assign a non-default mass setting to an atom in ChemDoodle, select the Atomic Mass tool from the tool bar as shown below.

Once the Atomic Mass tool has been selected, left-click an atom to display the Atomic Mass window. The behavior of this window is the same as described above for CASDraw.

In ChemDoodle, if a specific mass has been assigned to an atom, that mass displays next to the atom. If an abnormal mass has been assigned to an atom, a hash tag appears next to the atom.

Specific or abnormal mass attributes are ignored in Markush searching, but explicit D and T atoms will continue to be searched.

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Incorporate NCBI Sequences in Biosequence Searching

NCBI sequences can now be included in biosequence searches. To include NCBI sequences, select the Include NCBI Sequences option in the biosequences search interface.

In the biosequence results, if a biosequence has an associated NCBI identifier(s), it displays on the Subject tab of the result.

Clicking the NCBI identifier opens the associated NCBI record in a new tab or window.

NCBI identifiers are also included in the .xlsx download.

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Reference Search by Publisher

An Advanced Search Field for publishers is now available for reference searching. Autosuggestions are provided when using the Publisher Advanced Search Field.

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Retrosynthesis Search Type

Retrosynthesis is now its own search type on the home page. Selecting the Retrosynthesis search type populates the home page with an embedded structure editor.

Once a structure is present on the canvas, the Start Retrosynthetic Analysis button becomes enabled.

Clicking the Start Retrosynthetic Analysis button directs the user to the Retrosynthesis Plan Options page as in the previously available workflow.

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Retrosynthesis – Starting Material Cost Limit (USD/g)

A Starting Material Cost Limit option was added to the Retrosynthesis Plan Options page. In addition to the current option of USD/mol, a user may now limit starting materials by USD/g.

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Download Substance SMILES/InChIs

When downloading substances from a result set or detail page in .xlsx format and selecting the Include > Substance Names option, a separate worksheet, Substance Name, is included in the workbook.

The following content is provided in separate columns on the Substance Name worksheet, when available:

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Filter References by CA Section Title

Reference result sets can now be filtered by CA Section. The filter includes both current and historical CA Section titles.

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Combine Saved Markush Results/Queries

When selecting the Combine Saved Results function on the Saved Items page, an additional option to combine Patent Markush queries/results is now available. If two or more Markush results or queries have been saved, this option is enabled.

The Combine operation for Patent Markush has the same options as the previous query/result types: Add, Intersect, and Subtract.

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Search and Display Publication Identifiers

Publication identifiers such as ISSNs, ISBNs, and CODENs are now searchable in the Document Identifier search field within the References Advanced Search/Query Builder.

The document identifiers are also displayed within the Source section of the Reference Detail page and are highlighted if matched from a search.

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