Monthly Archives: October 2006

Final Mystery Molecules

Posted on October 14, 2006 by pm286

Four more mystery molecules – this will be the last lot. Jean-Clause Bradley has guessed some, if not all, of my purpose. (Forget the first mystery molecules – WordPress corrupted the steganography).. But the second lot of molecules and this … Continue reading →

Posted in "virtual communities", open issues | Leave a comment

How do I keep up with the Literature?

Posted on October 14, 2006 by pm286

Here’s a cry from the heart (Stephen Koch Department of Chemistry SUNY Stony Brook) on the CHMINF-L list (for chemical informatics and libraries). I would like to bring up an issue which has not generated a lot of discussion on … Continue reading →

Posted in general | Leave a comment

The Ridge of Refactoring

Posted on October 13, 2006 by pm286

The Island of Skye has the most dramatic mountains in the UK, and Sgurr Nan Gillean is one of the most visible and well known. For me the Pinnacle Ridge (left) [1] epitomises the reality of computing. There is an … Continue reading →

Posted in programming for scientists | Leave a comment

Knowledge-limited, not time-limited

Posted on October 12, 2006 by pm286

In recent comments, JamesM raised the idea of “spike solutions“. I had never heard of these (nor had Wikipedia) so I asked and found they came from the XP school – here is a reasonable description. Particularly: Spikes are good … Continue reading →

Posted in programming for scientists | 6 Comments

More Mystery Molecules

Posted on October 12, 2006 by pm286

Four more mystery molecules – not all from Pubchem. There is a stronger link bteween these than the last ones. The actual link requires some knowledge or some intuition into my thought processes. There is a purpose behind this! – … Continue reading →

Posted in "virtual communities", chemistry, data | 3 Comments

Totally Synthetic Useful Org Prep Daily

Posted on October 11, 2006 by pm286

I am delighted at the increase in activity of blogs about synthetic organic chemistry. This is about how to make carbon compounds, many of which occur as natural products (produced by plants, bacteria, etc.) which often have valuable medicinal properties. … Continue reading →

Posted in "virtual communities", chemistry | 1 Comment

Mystery molecules

Posted on October 10, 2006 by pm286

Here are some compounds (taken from PubChem). I give no more explanation. I will be pleasantly surprised if you can work out why I have posted them. 1,1,1-Trifluoro-3-chloropropane:Molecular Weight: 132.512 g/molMolecular Formula: C3H4ClF3Coronene: Molecular Weight: 300.352 g/mol Molecular Formula: C24H12 … Continue reading →

Posted in chemistry | 7 Comments

Extreme Programming for Small Scientists?

Posted on October 9, 2006 by pm286

We have a new autumn intake of researchers into our Centre and are aware that there are constantly changing demands on the software and informatics skills needed. In Big Science projects there is provision for infrastructure and training and well-developed … Continue reading →

Posted in programming for scientists | 23 Comments

My Data or Our Data?

Posted on October 7, 2006 by pm286

In the Science Commons meeting Creating a Vision for Making Scientific Data Accessible Across Disciplines (see earlier post) Andrew Lawrence (Royal Observatory Edinburgh) illustrated the wide range of “ownership” of data even in a single discipline – physics – I … Continue reading →

Posted in data, open issues | 1 Comment

Jmol – we love it

Posted on October 7, 2006 by pm286

Bob Hanson has just released yet another stunning set of routines in Jmol. Here is a snapshot (of a slice through a crystal), but the actual demo is, of course, interactive. You don’t have to be a scientist or computer … Continue reading →

Posted in "virtual communities", chemistry, open issues | 1 Comment