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Comments for ChemSpider Blog



Building Community for Chemists



Last Build Date: Tue, 29 Aug 2017 21:31:39 +0000

 



Comment on Free Utilities to Look at SDF Files by Reto

Tue, 29 Aug 2017 21:31:39 +0000

Hi, I recently created an SDF reader that can read large files. It also supports searching and copying the SMILES or MDL of a given structure for copying to other programs. https://www.reto-hoehener.ch/stryless



Comment on How to use ChemSpider webservices from Knime by Manfred K

Wed, 17 May 2017 07:24:47 +0000

I'll tried to use the procedure described above but always get an error message Error converting data type nvarchar to uniqueidentifier. This is also true if I'm using the test pages e.g. http://www.chemspider.com/Search.asmx?op=AsyncSimpleSearch



Comment on Who Would Like to Have the Entire ChemSpider Database? by Ewelina

Mon, 13 Feb 2017 12:22:30 +0000

Hi Rajesh, I am also willing to use the database .sdf files, but still have not done it. Best, Ewelina



Comment on Zantac, Ranitidine and no absolutes in the names of compounds by John Hollerton

Fri, 10 Feb 2017 09:17:22 +0000

Obviously many years too late, I have stumbled across this discussion. The E or Z confusion comes about because of the nature of the nitrovinyl entity. In solution, the barrier to rotation is low and so the compound exists as a mixture of E and Z. When it is frozen into a crystal then it may adopt a single form. This highlights the limitations of the chemical structure diagram - it is an abstraction from reality. In the words of George Box, "essentially, all models are wrong but some are useful". I suppose that it depends on your definition of reality. Is the crystal structure the "real" structure or is the solution structure (which our body encounters) the real one?



Comment on How to use ChemSpider webservices from Knime by Jose Q

Tue, 17 Jan 2017 00:37:02 +0000

Hi, I am working on a compound sourcing algorithm and I am trying to do the following: 1. Load a list of smiles or mols on KNIME 2. Pass this to a Generic Web Service Client 3. Use your web API (ChemSpiderSearchWSDL_no_soapencArray.WSDL) to query Chemspider Database from knime 4. I can get Chemspider id’s but what I really need is to get list of external ID’s and Vendors I am able to get Chemspider id’s but not external vendor id’s. I think I need to use CSID2ExtRefs but I need a Service subscriber role ( I already have the token) thus I have a couple questions: 1. Where do I apply and how much? 2. Will CSID2ExtRefs give me what I need?



Comment on Who Would Like to Have the Entire ChemSpider Database? by Rajesh Pujari

Fri, 30 Dec 2016 11:17:41 +0000

I would like to download the database .sdf files, Could you please let me know, to have the same. Best Rajesh



Comment on How to use ChemSpider webservices when programming with java by Kaushali de silva

Wed, 02 Nov 2016 06:13:57 +0000

Hello, I’m working on a project to download chemical structures from chemspider by giving the mass value. I am taking instrumental error in ppm/ppb or Da. I want to get chemical structures for exact mass = mass - error to exact mass = mass + error. How can I specified two values for range and what is the necessary error unit(ppm/ppb/Da) for chemspider. Thank you



Comment on Introduction to the new ChemSpider website by Mike Carrington

Wed, 28 Sep 2016 09:24:49 +0000

Hi, Bit of an odd request. I have set up Moodle for the Chemistry students at Hills Road 6th Form College in Cambridge, UK. Some of the chemistry question types require additional uploads to the website. This has all worked fine, except for one question type that requires MarvinJS AND OpenBabel. Marvin wasn't a problem, but I don't know how to install OpenBabel in the correct location. I wondered if anyone could point me in the right direction. Incidentally, the server is Centos 6.8.



Comment on Example of ChemSpider web service use by Karen

Wed, 03 Aug 2016 16:40:03 +0000

Thanks for the reply. I found that I can get BP and MP from another Web Service. (not sure if I should mention it here) They handle it by retuning all the reported values they have for that experimental property along with the source of the data and if any of them has reviewed/confirmed (I forget the tern they used) it lets you know that. That was good enough for my purposes. - Karen



Comment on How to use ChemSpider webservices when programming with java by Susan Richardson

Wed, 03 Aug 2016 16:34:43 +0000

It is difficult to know what web services would be useful for you without knowing what data you were hoping to receive from it. Please email us (chemspider@rsc.org) with more information, so that we can discuss this further.