Wednesday, 23 June 2010

Visualising orbitals and density with Molekel

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Molekel is an open-source 3D molecular visualisation package for analysing the results of computational chemistry packages. It has been dev...
12 comments:
Tuesday, 15 June 2010

A non-random method to improve your QSAR results - works every time!

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I was going to say this was a novel method, but unfortunately it isn't. The idea of splitting a data set into training and test sets non...
8 comments:
Thursday, 10 June 2010

How to get an experimental ligand structure from the PDB? Part 2

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I have a list of 36 ligands whose structures I need to get from specific PDB entries. Matteo's method for getting their structures from...
6 comments:

How to get an experimental ligand structure from the PDB?

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The Blue Obelisk Q&A website at http://blueobelisk.shapado.com is really turning into a useful resource. There are now over 100 user ac...
1 comment:
Tuesday, 18 May 2010

Caution: This post contains dangerous amounts of R

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Only a volcano could have stopped me attending Rajarshi's CDK/R workshop at the EBI yesterday. And guess what? - it did. However Raja...

What does the pairwise RMSD of all possible conformations look like?

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I have been doing some work on conformer generation and trying to think about how to measure the quality of one method over another. Since I...
3 comments:
Wednesday, 12 May 2010

Advanced guide to unsubscribing from an ACS marketing list

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I used to think I was pretty good at avoiding spam. I always tick the box (or sometimes untick it - you have to be on your toes) that stops ...
3 comments: