Archive for the ‘Accelrys Web Service’ Category

Improvements to Available Chemicals Directory interface

The Available Chemicals Directory has pricing and supplier information for 3.2 million unique chemicals from over 800 suppliers. We’ve made several improvements to our search interface to help you get the most out of this resource:

Search the Available Chemicals Directory via the NCDS

Substructure search makes finding the chemicals you need simple – and don’t forget that you can add explicit hydrogens to your search query to specify unsubstituted carbon centres.

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Available Chemicals Directory

The Available Chemicals Directory is an online database of commercially available chemicals that can be searched by structure. Pricing and supplier information can be found for 3.2 million unique chemical compounds from over 800 suppliers, and is updated monthly.

The Available Chemicals Directory gives information on:

  • Chemical supplier
  • Catalogue number
  • Quantity available
  • Purity
  • Price

A factsheet with more information about Available Chemicals Directory can be downloaded here:

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Work in Progress – Indicating Number of Spectra on Chemical Records

We are presently looking to integrate additional data from ChemSpider into the Accelrys Available Chemicals Directory web service on the Chemical Database Service. For example, I believe that it would be of value to know whether there was analytical data available in ChemSpider when searching for a particular chemical to purchase. Then, you would know that were spectra available to compare with should you purchase a sample and needed to compare data obtained on the purchased material. This work is in progress as shown below.

This capability will be published to the live servers in the near future.

Now a question for you…what else would you be interested to see shown on a record? A link to an MSDS sheet? What else???

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Substructure Searching of the Accelrys Available Chemicals Directory Work in Progress

When the National Chemical Database Service is released we will already have integration in place to the Accelrys Available Chemicals Directory. We are presently doing development work to introduce substructure searching in the near future as shown in this movie. This is an example of the substructure searching in action. This capability is NOT yet released as of 12/30/2012.

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Initial Demonstration of the Integration to the Accelrys Available Chemicals Directory Web Service

As we roll out the National Chemical Database Service to the community we intend to incorporate those databases and services that we believe will offer the greatest value to the community and the highest return on investment to EPSRC. One of these services we believe is access to a service allowing for chemists to determine where to SOURCE a chemical – i.e. who are the vendors, what is the price, what is the contact information for the vendor(s)? We will serve this need in a couple of ways. One of these is by providing access to the Accelrys Available Chemicals Directory. We are presently testing the integration for release. Searching can of course be performed based on chemical name but we will provide both structure and substructure-based searching. We intend to provide access to a number of structure drawing tools for structure-based searching and therefore allow the user to choose their preferred drawing integration. Please feel free to suggest your favorite software package for drawing and we can consider integration moving forward. For now an EARLY view of the integration, and certainly work in progress, is shown in the movie here.

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