Monday, 29 August 2011

Presentation on Open Babel and Databases at 5th Meeting on U.S. Government Chemical Databases and Open Chemistry

›
I was fortunate to be able to attend and present at last week's 5th Meeting on U.S. Government Chemical Databases and Open Chemistry in...
1 comment:
Wednesday, 3 August 2011

The electron density is not an isosurface

›
There's no need for us to keep drawing isosurfaces for the electron density and other volumetric data generated by QM calculations. Driv...
1 comment:
Sunday, 24 July 2011

Depict a chemical structure...without graphics Part II

›
In an earlier post , I showed how PNGs depicting 2D molecular structures could be viewed in a text terminal. This can be useful when you...
1 comment:
Thursday, 21 July 2011

Presentation on Solar Cells at Goslar (Nov 2010)

›
Now that the paper has come out, I think it's safe to post the corresponding talk I gave at the 6th German Conference on Chemoinformati...
2 comments:
Tuesday, 19 July 2011

Displaying pharmacophores from Pharmer in Avogadro

›
Avogadro has a plugin architecture that allows you to drop a Python script into a particular folder to add additional functionality, whethe...
8 comments:
Tuesday, 12 July 2011

The alpha and omega of SMILES strings Part II

›
In the previous post I described why it's useful to be able to generate SMILES strings starting and ending with particular atoms. This ...
Saturday, 9 July 2011

The alpha and omega of SMILES strings

›
I've just added a feature to the SMILES output in Open Babel that allows the user to specify a particular start and end atom for a SMILE...
4 comments: