Wednesday, 22 August 2012

Transforming molecules into...well...other molecules

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It's fairly straightforward to filter structures by SMARTS patterns using Open Babel, but how about if you want to transform all occuren...
4 comments:
Wednesday, 15 August 2012

Using cheminformatics to guide your career path

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Leaving aside the fact that the term scientific career is a bit of an oxymoron, I propose to show how considering the distribution of alpine...
10 comments:
Tuesday, 14 August 2012

Grant me that - My non-funding history

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A successful PI here in UCC made the point to me (after a grant application of mine was bounced) that only about 1 in 6 applications of his ...
1 comment:

It all adds up to a new descriptor Part II

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As described in an earlier post , it's pretty easy to implement a new group contribution descriptor with Open Babel just by editing a t...
2 comments:
Wednesday, 8 August 2012

Presentations and Practicals from Resources for Computational Drug Discovery

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As discussed previously, I recently presented on the topics of cheminformatics and protein-ligand docking. The talks were slightly updated ...
Monday, 9 July 2012

Rocking with ChEMBL at Resources for Computational Drug Discovery

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Last week I was one of the trainers at the Joint EMBL-EBI/Wellcome Trust Course: Resources for Computational Drug Discovery organised by th...
2 comments:
Thursday, 28 June 2012

Drawing vector diagrams with Python

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What's the easiest way to draw nice vector diagrams with Python? I was asked this question some time ago by a bioinformatician who was...
1 comment: