Noel O'Blog

Thursday, 26 January 2012

Visualising the fragments in a path-based fingerprint

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With any tool, users will often come up with ways of applying it that the developers of the tool did not originally anticipate. In the Open ...
5 comments:
Tuesday, 17 January 2012

What's up dock? - Calculate the RMSD between docked and crystal poses

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In cheminformatics, there are two reasons why one might want to calculate the RMSD between two conformers. The first is to check whether two...
7 comments:
Wednesday, 21 December 2011

Open Babel: 10 Years and Future Directions

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On the Open Babel mailing list, Geoff looks back on 10 years of the project, and looks forward to the future: As 2011 draws to a close, Ope...
Monday, 5 December 2011

Poll over and discuss Goslar

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So maybe my poll question was not very difficult (given that 50% of you got it right), but I thought it was quite surprising nonetheless wh...
1 comment:
Thursday, 1 December 2011

Cinfony 1.1 released

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Cinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of Open Babel...
3 comments:
Friday, 25 November 2011

Your turn - Poll up and answer

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It's been a while, so here's a poll (see the sidebar on the left). In which decade was the following statement made? Guess before...
5 comments:
Friday, 18 November 2011

Displaying pharmacophores from Pharao in Avogadro

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Following on from the equivalent post for Pharmer, here is an extended Avogadro plugin that works for both Pharmer and Pharao generated ...
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Noel O'Boyle
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