Noel O'Blog

Old-school dyed-in-the-wool computational chemists like to use FORTRAN and C a lot, argue about which is better, and create programs whose n...

Yes, librarians are doing it too. To begin with, my Greasemonkey userscript for adding bloggers' quotes to journal pages has just gotte...

Recently Rich Apodaca has been discussing ( here , here and here ) embedding molecular information in images of molecules, such as a PNG fi...

If I ever learned a programming language just to read the book, the language would be Ruby and the 'book', "Why's (Poignant...

cclib is a Python library for enabling package-independent computational chemistry algorithms. At its core is a parser for comp chem output...

I recently posted on using SMILES, Fingerprints and InChIs to identify unique molecules in a dataset. Geoff pointed out that I should have...

At some point, most cheminformaticians need to hack at SD files . Maybe they need to extract the values of particular data fields, or add in...