Archive for the ‘Bugs and Feature Requests’ Category

Update on CDS January 27th 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.

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ICSD CIF Download Issue Resolved

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.

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Bugs noted in the first week of release of the CDS

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.

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