June 26, 2019

ChemDraw API

This feature will allow a user to search a structure-based query in CAS SciFindern from ChemDraw via an API. This capability is in addition to the existing CAS SciFinder API, which will remain active in ChemDraw.

The API is intended to mimic the structure based search capabilities that are currently present in CAS SciFindern with the exception of retrosynthesis.

The feature will be visible to all ChemDraw users but the user must be an authenticated and authorized user of CAS SciFindern in order for the search to be conducted and results presented.

The API will be managed through a ChemDraw Add-in.

The Add-in can be accessed through an Add-in toolbar as well as from the Add-ins dropdown menu.

The Add-in toolbar can be made visible via the view menu by selecting View > Other Toolbars > Add-ins.

Enabling this toolbar will add the API icons for both CAS SciFindern and CAS SciFinder (as well as Reaxys) to the main toolbar.

The API buttons will remain disabled until a structure is selected on the ChemDraw canvas. When a structure has been selected then the API buttons will become active.

The CAS SciFindern API can also be accessed via the Add-in menu by clicking the ‘Search in CAS SciFindern’ menu item. Like the toolbar button, this menu item will also be disabled until a structure has been selected on the ChemDraw canvas.

Clicking the CAS SciFindern API button on the tool bar or clicking ‘Search CAS SciFindern’ from the Add-ins menu will launch a modal dialog.

Note: If the user has multiple monitors then the modal dialog will launch in the main window regardless of the window ChemDraw is currently displayed in. This is the case with the previously existing ChemDraw add-ins available through the Add-ins menu as well.

Clicking the Cancel button will close the modal dialog with no changes.

There is a dropdown menu that will allow for a user to select the search type that the user would like to perform.

The current options are:

Selecting one of the search type options will enable the ‘Search’ button.

When ‘Substances’ is selected, an option to ‘Search Patent Markush’ will be present. Selecting this option will create a Patent Markush search rather than a substance search. 

When ‘References’ is selected, a text box to include optional text will be present. Selecting this option will create a combined structure and text reference search. 

There are a few cases in which structures drawn in ChemDraw are not suitable for searching in CAS SciFindern primarily involving invalid bond values and node types. In these cases, the search will not proceed and the user will be provided with an error message in the dialog.

ChemDraw also allows a user to construct repeating groups that are outside of the acceptable range. If this occurs, the user will be also be provided with an error message and the search will not proceed.

It is also possible to draw non-structural elements in ChemDraw. If only non-structural alone is selected and the API is invoked the user will alos receive an error as shown below.

If however, a non-structural element is selected along with a structure(s) then the non-structural elements will simply be ignored.

Once a suitable structure has been selected and a search type has been selected, clicking the ‘Search’ button will initiate the API based search.

The first time a user utilizes the ChemDraw API to conduct a search in CAS SciFindern, the user will have to authorize ChemDraw to search CAS SciFindern via the API using the user’s CAS credentials.

Upon clicking ‘Search,’ the modal dialog will display a wait state.  

The user will be redirected and a new tab/window will open in the system’s default browser. 

The user will be required to enter their CAS username. Once a CAS user name is entered, the next button will be enabled. Clicking the next button will prompt the user for their password.

Upon populating the Password field, the Log In button will become enabled.

When the Log In button is clicked and authentication/authorization is successful, the user must grant permission to ChemDraw to use the API.

The interaction is slightly different for each browser.  The browser will open a modal dialog in which the user will have to grant permission to open in a new application (ChemDraw).

Chrome and Firefox each have an option to remember the user’s choice.

Chrome

Edge

IE11

Firefox

After the search has been initiated, the user will be redirected to the appropriate result set in CAS SciFindern.

Upon successful submission of a ChemDraw API structure query, a history entry will be created on both the home page and the history page.

The history entry will indicate that the search was initiated from ChemDraw.

The API-based search history entries can be edited and rerun as with searches initiated within CAS SciFindern as well.

Update Emails for Alert Notification

The alert notification emails are being updated to include more information for the user, in addition to the results link, in order to help the user evaluate the results without necessarily viewing the results in CAS SciFindern.

The following updates will be included in this release:

Here are some examples:

Substances

References

Reactions

(Reaction alert result notifications include the reference title and bibliography, but the links will open to the appropriate reaction content)

Patent Markush Reactions

(Patent Markush alert result notifications include the reference title and bibliography, but the links will open to the appropriate Patent Markush content)

User-Defined Settings for Alerts

The ability to include or exclude updated references in reference alert results will be provided in this release along with minor UI updates.

The selection of alert frequency has changed from radio buttons, as in current production builds, to larger more visible and user friendly buttons in the new release.

Additionally, the option to notify the user by email has been removed from the interface. All users with an email address on file will receive notifications.

Also included is an option to include updated references in the alert results. Selecting the Weekly or Monthly alert frequency will enable the option. Selecting the option will include updated references in the alert results and not selecting the option will exclude updated references from the alert results.

Note: Users will no longer receive updated reference alert results by default and will have to opt in to see updated reference alert results in the future.

Similar changes have been made to the alert controls on the Saved items page, which were moved to the tray below the saved item in the previous release.

Setting or updating the alert frequency on the saved items page will trigger a micro-animation confirming to the user that their changes were saved.

Download Detailed Records from Result Set

This feature allows a user to download detail records from a result set as opposed to having to download each detailed result individually from the detail page.

References

Substances

Reactions

Download References in Quoted Format (.txt)

This feature will allow a user to download references in the quoted format in order to allow users to import the data into Excel and reference managers.

Selecting the ‘Quoted (.txt)’ option from the download menu will download a .txt file with the following default name format: References_YYYYMMDD_HHMM (e.g. References_20190626_1016)

The following fields are contained in the quoted download format:

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