Author Archives: pm286

OPSIN: why we need it and why we shouldn't

Posted on October 14, 2007 by pm286

NOTE: even if you are not a chemist, this should be worth reading… Rich Apodaca evangelises the value of JRuby as a simple way of glueing together the Java offerings in our Open toolkit. Here he shows how easy it … Continue reading →

Posted in open issues | 4 Comments

My outrage against "Open Access Publisher" continues

Posted on October 14, 2007 by pm286

[Peter Suber, I’d be grateful if you could comment on what it is legal to index without publishers’ permission. And what it is reasonable to expect from someone who labels themselves an Open Access publisher.] In my post Outrage: Repurposing … Continue reading →

Posted in chemistry, open issues | 5 Comments

Open NMR

Posted on October 13, 2007 by pm286

As I have already blogged (WWMM calculation of spectra) we are hoping to provide Jean-Claude Bradley and others an Open service to calculate NMR spectra from structure. This  needs a lot of software components and a lot of glueware. With … Continue reading →

Posted in blueobelisk, nmr, open issues, open notebook science, programming for scientists, theses | 6 Comments

Outrage: Repurposing Open Access material is allowed without explicit permission

Posted on October 13, 2007 by pm286

In One Day I’ll Have Lunch with Egon Willighagen Too… Chemspiderman wrote “So what can we do now to help making connections between papers and molecules? Peter Corbett, who works with Peter Murray Rust, is working on automated methods of … Continue reading →

Posted in open issues | 1 Comment

FROG – not just Free, but Open (PRODRG take note)

Posted on October 13, 2007 by pm286

I am delighted to announce and praise FROG, a free service for creating 3D molecular structures from connection tables. This is yet another module in the list of Open chemistry offerings that will ultimately give the tools to the chemistry … Continue reading →

Posted in chemistry, open issues | 1 Comment

Chemspider and "Open Chemistry Web"

Posted on October 13, 2007 by pm286

Recently the Chemspider company has announced an “Open Chemistry Web” which in my opinion misuses the word “Open”. Before I start I’ll review my relationships and attitude to Chemspider and Chemspiderman to try to clear the air. Chemspider.com and its … Continue reading →

Posted in chemistry, open issues | 9 Comments

Open Notebook Science

Posted on October 12, 2007 by pm286

To clarify … this is a joint project between Henry and us. Until now the emphasis was here, because it was useful for Nick to run some jobs as part of his eScience PhD. Nick has already done about 500 … Continue reading →

Posted in open notebook science | Leave a comment

"How can we persuade ACS to change?"

Posted on October 12, 2007 by pm286

David Wild Says: October 11th, 2007 at 1:41 pm eSo does anyone have any ideas on how we can pursuade ACS to change? I’m not sure the usual forms of protest would work. We can obviously resign our memberships, but … Continue reading →

Posted in open issues | 3 Comments

Advice on Open Notebook Technology

Posted on October 11, 2007 by pm286

Cameron Neylon (How best to do the open notebook thing…a nice specific example) has responded helpfully at great length on collaboratuive technology for our Open NMR Calculations… How best to do the open notebook thing…a nice specific example Peter Murray-Rust … Continue reading →

Posted in Uncategorized | 1 Comment

Posting spectra

Posted on October 11, 2007 by pm286

Jean-Claude Bradley Says: October 11th, 2007 at 1:32 pm e http://www.chemspider.com/spectra.aspx and for example benzaldehyde: http://www.chemspider.com/Chemical-Structure.235.html I think a lot of the errors in the literature are due to poor quality spectra and improper referencing. It is really useful to … Continue reading →

Posted in nmr, open notebook science | 3 Comments