Wednesday, 30 April 2008

Dear LazyWeb - How to write a unittest for when a Python module is unavailable?

›
I have a Python module ( cinfony.pybel ) which I am testing with the standard unittest module. One of the classes in the module has an opt...
Thursday, 24 April 2008

Cheminformatics toolkit face-off - LogP and TPSA

›
Updated 23/04/08 (see below) In a recent post , I discussed some thoughts I had about using the Pybel API as a generic API for cheminforma...
3 comments:
Tuesday, 22 April 2008

Cheminformatics toolkit face-off - Molecular weight

›
Next up in this series of toolkit comparisons is the molecular weight. Here, cinfony is going to support two ideas: molwt: the standard mo...
4 comments:
Thursday, 3 April 2008

Noel O'Blog celebrates one year at ACS New Orleans

›
To celebrate the first anniversary of Noel O'Blog, I'm going to be attending the ACS National Meeting in New Orleans, so say hi if y...
1 comment:
Friday, 28 March 2008

Pybel as a generic API for cheminformatics libraries - proof of concept using CDK

›
I'm very interested in interoperability of open source chemistry codes. Following a comment by Egon on a recent post of mine, I starte...
1 comment:
Wednesday, 26 March 2008

MadMol - Chemistry-aware code

›
There are definitely better things you can do with the functional group fingerprint (FP4) of OpenBabel , but instead, I've created MadM...
1 comment:
Friday, 21 March 2008

Python - the scripting language of chemistry

›
Python is a cross-platform scripting language which is easy to learn, and encourages readability and elegant code. If you're a chemist,...
4 comments: