Counting constitutional isomers from the molecular formula

Update: check these two papers.

1 minute read

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

Including SMILES, CML and InChI in blogs

The blogs ChemBark and KinasePro have been discussing the use of SMILES, CML and InChI in Chemical Blogspace (with 70 chemistry blogs now!). Chemists seem to prefer SMILES over InChI, while there is interest in moving towards CML too. Peter commented.

2 minute read

H-index in chemoinformatics

Peter blogged about the h-index, which is a measure for ones scientific impact. He used Google Scholar, but I do not feel that that database is clean enough. I believe a better source would be the ISI Web-of-Science.

1 minute read

The power of big numbers

Contributions to open data do not have to be large, as long as many people are doing it. The Wikipedia is a good example, and PubChem accepts contributions of small databases too (I think). The result can still be large and rather useful, even scientifically.

less than 1 minute read

Chemo::Blogs #2

Because no one picked up my Chemo::Blogs suggestion, I will now officially claim the blog series title. However, unlike the original Bio::Blogs series, I will not summarize interesting blogs, but just spam you with websites I recently marked as toblog on del.icio.us.

2 minute read

Code coverage: making sure your code is tested

Recently I discussed JUnit testing from within Eclipse , and blogged at several occasions about it in other situations. I cannot stress enough how useful unit testing is: it adds this extra set of eyeballs to make bugs shallow. And it does that, indeed.

1 minute read