Comments on: Monkeys and Calcium Carbonate. Should ChemZoo Close its Gates?

By: ChemSpider Blog » Blog Archive » Physical Property Predictions - Filtering Out Potential Problematic Data on ChemSpider…or is it NOT a problem?

Wed, 16 May 2007 03:37:12 +0000

[...] chemical structures inside the ChemSpider database. Specifically the comments have been directed at inorganic and organometallic [...]

By: ChemSpider Blog » Blog Archive » Is ChemSpider Dangerous for Students?

ChemSpider Blog » Blog Archive » Is ChemSpider Dangerous for Students? — Sat, 12 May 2007 05:32:38 +0000

[...] The power of curation is clear on this blog where Peter has again identified some issues with ChemSpiderâ€™s treatment of certain compounds. I have addressed two other situations previously (1,2). [...]

By: ChemSpider Blog » Blog Archive » ChemSpider as a part of Web 2.0 - and what is that Web 2.0 anyways?

Fri, 11 May 2007 02:33:00 +0000

[...] to “go big or go home” and went live with the beta…and then got pounded, not once but twice. A great introduction to the power of the blogosphere and the catalyst to putting up our [...]

By: ChemSpider News » Blog Archive » The Calculation of Masses for Multicomponent Systems

Mon, 07 May 2007 02:16:44 +0000

[...] feedback and for that we thank you! Some of the feedback has come via circuitous routes and we have responded. We commented that we had worked on the multicomponent mass issue and were trying to find enough [...]

By: Antony Williams

Antony Williams — Wed, 02 May 2007 03:50:05 +0000

Egon, Thanks for the feedback. We had over 30 people testing the alpha version before we went live. Unfortunately the bias for all of us was on the challenging situations and with a clear bias to pharmaceutical type molecules. VERY unlikely that anyone ever searched a simply salt. Big lesson there…simplicity over complexity.

That said we will be leaving it at beta since we are 40% of the way through recalculating properties (4.3 million compounds) and will publish all newly calculated properties to resolve the multicomponent issue by end of week we hope (assuming no system failures). At that point issues with alpha/beta declarations are resolved for both you and PMR I believe. Any other issues to report? We welcome all feedback and encourage further responses! Thanks very much Egon.

By: ChemSpider Blog » Blog Archive » Calcium Carbonate, logP predictions and Chris Lipinski

Tue, 01 May 2007 00:57:22 +0000

[...] ChemSpider Blog Just another WordPress weblog « Monkeys and Calcium Carbonate. Should ChemZoo Close its Gates? [...]

By: Egon Willighagen

Egon Willighagen — Mon, 30 Apr 2007 20:52:44 +0000

A comment on the beta state. In software development, where the term ‘beta’ possibly comes from, beta means software which has been carefully checked by the authors, fullfills as many quality assurance testing as possible, has no known bugs, or minor at most. Getting the MW wrong for every salt is scary… that sounds more like something in the alpha phase, which is more like a developers release and under developer testing.

Anyway, I highly recommend currently removing all salts from the visible database until the problems with salts are fixed. Especially for websites it does not hold that ‘any advertisement is good advertisement’.

PS. blog add the Chemical blogspace.