Our webinar originally scheduled for Wednesday of this week has been cancelled because we are expecting quite a large audience and need to upgrade the platform in order to deal with this. We will reschedule the webinar in due course. Our apologies.
Author Archive
ACD/Labs Webinar to Present Overview of Ilab Technology
27 Apr 2013
We are going to be starting a series of webinars to provide an overview of the various systems and databases that are being served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s Ilab solution. Ilab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc. For a basic overview of the capabilities please visit the description of the service here.
The presentation will be at 2pm UK time on Wednesday May 1st and will be held using WebEx technology. The presentation will be recorded and made available later also so if you cannot attend you will still be able to review.
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Meeting information
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Topic: CDS Ilab Webinar
Date: Wednesday, 1 May 2013
Time: 2:00, GMT Summer Time (London, GMT+01:00)
Meeting Number: 700 455 697
Meeting Password: (This meeting does not require a password.)
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To join the online meeting
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Go to https://chemistry.webex.com/chemistry/j.php?ED=252937852&UID=484335347&RT=MTgjMjE%3D
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Audio conference information
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To receive a call back, provide your phone number when you join the meeting, or call the number below and enter the access code.
Call-in toll-free number (UK): 0800-051-3810
Call-in toll number (UK): +44-203-478-5289
Global call-in numbers: https://chemistry.webex.com/chemistry/globalcallin.php?serviceType=MC&ED=252937852&tollFree=1
Toll-free dialing restrictions: http://www.webex.com/pdf/tollfree_restrictions.pdf
Access code:700 455 697
Work in Progress – Indicating Number of Spectra on Chemical Records
29 Jan 2013
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???
Update on CDS January 27th 2013
28 Jan 2013
In the past week we have rolled out a couple of updates to the CDS. Of course this happens in the background with as minimum downtime as possible. These updates deliver as follows:
* ACD/Labs Ilab platform: Removal of license, Fixed bug with molfile reader, Replace drawing editor with Javascript version rather than Java
* Accelrys Available Chemicals Directory integration: Bug fixes and tweaks to the name/structure widget
We are presently focusing our efforts on the following activities:
* Moving ahead with the integration of the DETHERM database
* Identifying other online resources that the community might want to see integrated (feel free to leave your suggestions in the comments section below)
* Processing a very large deposition of Mass Spectrometry data that we can serve up as an integrated resource
* We are in discussions to integrate the WebCSD into the chemical database service
* We are also discussing with a number of other database/service suppliers in order to facilitate access to additional capabilities
* We are presently reviewing new Javascript widgets that will allow for the display of assigned NMR, IR and Mass spectral data that will be integrated into the CDS in the coming weeks
We also had our first meeting with a small panel of CDS users and advisors and will be considering and implementing as appropriate some of their feedback. This will be reported in more detail in a separate post.
ICSD CIF Download Issue Resolved
07 Jan 2013
We recently reported that we had an issue with the download of CIF files from our ICSD integration to the Chemical Database Service. This has now been resolved thanks to the team hosting the ICSD service. If you observe any more issues with any of the services please report them to us at cds@rsc.org. Despite our best efforts to test every piece of functionality under every browser configuration and operating system etc it is the feedback from the users that is most useful at pointing us to issues of relevance to you. Next up for us to resolve is the issues we are seeing with Ilab, though at present they are quite minor.
In the background at present we are in discussions regarding the new services that we hope to integrate in the near future. We will keep you updated.
Bugs noted in the first week of release of the CDS
07 Jan 2013
Last week we unveiled the initial incarnation of the Chemical Database Service and dealt with some of the earliest feedback and issues from the users. It was of course the first week back after the holidays and many people have not yet returned from vacation so the real tests will likely come in the following week.
At present here are the notable issues.
1) For those of you who use the ICSD you will likely observe that if you try to download CIF files that the system reports an error regarding maximum number of downloads exceeded. This is a significant issue and we have been discussing this with the ICSD help desk since last week and are hoping for a solution shortly. ICSD is hosted in the cloud and not at our site so we are working through the solution together.
2) For those of you using ACD/Ilab. There are two issues noted to date: A number of the properties are lacking a decimal point where there should be one and the upload of ChemDraw CDX files to predict properties appears to fail because of file interpretation issues. Both of these issues have been reported to ACD/Labs and they are presently working on producing an update to the working system
We have had feedback that there is frustration that IP address authentication is failing for some of our users but it turns out that in many cases these users are working at home over the holidays and their home IP addresses are not in the authentication list. IP authentication is for the institutions, not the individuals.
We apologize for the inconvenience that any of these issues may be causing and are working on them to resolve with the appropriate groups.
The National Chemical Database Service goes Live
02 Jan 2013
Today, January 2nd, the National Chemical Database Service went live. What we deliver will, we hope, be a good first step to the development of the new Chemical Database Service that the Royal Society of Chemistry will be hosting for the next five years. This first release will provide access to a series of databases and services commonly utilized by the UK academic community. A number of these have been accessible previously through earlier variants of the CDS but new resources are already available through the new release and this will be expanded moving forward. What we deliver today will have been assembled in just a few short weeks with the holiday season in the middle as a potential disruptor. Next up is the inclusion of other database resources that we were not able to squeeze in at the end of the year.
From this point forward we get to architect the system we intend to deliver to the community for the next five years. For clarity we should declare that the CDS that we are rolling out is not simply a matter of continuing the previous incarnation. What we will deliver will start with providing access to a series of commercial databases and services but will include development of a repository capability allowing chemists to host their data, under embargo if necessary. It will allow sharing of data between individuals, groups and institutions. It will embrace the data policies of EPSRC as a funding body and evolve as they and community practice change with time. We are at a time when the expectations regarding accessibility to data are changing and we will support the needs alongside the community. We can imagine that new data may become the basis of structure-activity relationship building, that new algorithms can be derived and existing algorithms be tweaked, all to deliver more tools, capabilities and value. We envisage a time when the investments made in the generation and analysis of chemistry data across the United Kingdom can benefit not only the UK but the entire scientific domain of chemistry, giving even greater recognition to the contributions of British Chemists.
What the CDS service will look like in five years is tough to define in detail. Technologies, expectations and levels of community engagement will surely change. In any case we believe we will break new ground to ultimately provide a revolutionary chemical database service to enable and support chemists in the UK. We expect a long and exciting journey and encourage your feedback, participation and engagement, not only as users but as contributors!
For now please find below a general introduction to the new service and some of our hopes for the future.
Accessing the Inorganic Crystal Structure Database through the Chemical Database Service
02 Jan 2013
The Inorganic Crystal Structure Database (ICSD) will be available initially via the Chemical Database Service by providing access via the web-based interface to ICSD. This is a start point for our support of crystallographic data that will be enhanced with additional development during the lifetime of the project.
Integrating the CDS to RSC Graphical Databases
02 Jan 2013
At release RSC will provide access to RSC Graphical Databases. There are presently three of these that will be available: Natural Product Updates, Catalysts and Catalyzed Reactions and Methods of Organic Synthesis. We will unveil access to all of these at release and will collect feedback and usage statistics from the user base of the CDS.
Initial Overview of Integration to SPRESIWeb
30 Dec 2012
When the Chemical Database Service releases it will already be integrated to SPRESIWeb. This movie gives a very early view of the integration in place at release. The movie is available online here and shown embedded below.