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Comments for ChemSpider Blog



Building Community for Chemists



Last Build Date: Tue, 03 Apr 2018 12:41:20 +0000

 



Comment on Introduction to the new ChemSpider website by Susan Richardson

Tue, 03 Apr 2018 12:41:20 +0000

The site is compatible with all major modern browsers. I can confirm that it works on Windows 10, and in Microsoft Edge.



Comment on Introduction to the new ChemSpider website by Byron

Thu, 15 Feb 2018 14:37:18 +0000

Is this site compatible with Windows 10 and further, is it compatible with the Edge browser?



Comment on How to use ChemSpider webservices from Knime by Ken Longo

Fri, 05 Jan 2018 20:50:33 +0000

Might make sense to update (and simplify) this process using the Knime REST 'GET' node; the token can be provided in the request header. I managed to get this to work, but now I think I'm being throttled.



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