Chemistry in HTML: JavaScript from the server

Recently I blogged about a Greasemonkey script to take advantage of semantic markup of chemistry in blogs (and HTML in general), and later made some plans how this can be extended. One of the ideas was to make this userscript available from the server, instead of having people need to install Greasemonkey and the script separately. So, here it is.

1 minute read

Modern chemistry in the CDK: beyond the two-atom bond

Rich recently blogged about the limitations of the two-atom bond representation often used in chemoinformatics, triggered by the four ferrocene entries in PubChem. In reply to himself, Rich described FlexMol, an XML language that can describe bond systems that involve more than two atoms.

5 minute read

Updated Chemical Blogspace Layout and Software

Last night I upgraded the software behind Chemical blogspace , to the version online on Google Code, though I needed the help from Eaun to get paper titles correctly picked up for ACS journals. The number of working blogs is a bit down and now at 68 , with an average number of 30 active blogs posting more than 100 blog items each day (see Zeitgeist ). The new design looks like quite nice compared to the old one:

less than 1 minute read

Chemistry in HTML: Greasemonkey again

Here’s a quick update on my blog about SMILES, CAS and InChI in blogs: Greasemonkey last sunday. The original download was messed up :( You can download a new version at userscripts.org.

2 minute read

SMILES, CAS and InChI in blogs: Greasemonkey

As follow up on my Including SMILES, CML and InChI in blogs blog last week, I had a go at Greasemonkey. Some time ago already, Flags and Lollipops and Nodalpoint showed with two cool mashups (one Connotea/Postgenomic and one Pubmed/Postgenomic) that userscripts are rather useful in science too. I can very much recommend the PubMed/Postgenomic mashup, as PubMed has several organic chemistry journals indexed too!

1 minute read

Counting constitutional isomers from the molecular formula

Update: check these two papers.

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Molecular Chemometrics

I just found out that a review article that I wrote earlier this year got printed: Molecular Chemometrics (DOI:10.1080/10408340600969601), with my personal view on the interplay between chemoinformatics and chemometrics. The review discusses interesting developments in the last five years, and was fun writing (reading too, I think :). It has four major topics:

less than 1 minute read