Monday, 6 February 2023

Smarts for Dummies Part II

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In Part I I described 'Smarter SMARTS', a Python webapp to help you learn to write accurate SMARTS patterns. With Roger's permi...
Monday, 19 September 2022

I am the walrus operator

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During my time at NextMove Software I learnt quite a bit about writing efficient C++. I applied some of these learnings to Open Babel during...
Sunday, 28 August 2022

Tournament sizes and their effect on selection distribution

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If you've ever looked at genetic algorithms, you may have been struck by the counter-intuitive nature of the selection step. In each ite...
Monday, 15 August 2022

Notes from the 12th International Conference on Chemical Structures

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Following on from my earlier blog post , I recently attended the 12th ICCS in Noordwijkerhout, the Netherlands. This was a really great conf...
Monday, 25 July 2022

Post-hoc correction of generated representations

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The performance of generative models based on SMILES is much improved compared to the early days when only 5-20% of the SMILES generated wou...
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Friday, 3 June 2022

Diagnosing problems with SMILES

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For my poster at the upcoming ICCS, I wanted to categorise any problems with the SMILES strings generated by a recurrent neural network. I d...
Tuesday, 26 April 2022

Threading time through Vortex

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Vortex (a chemical spreadsheet/visualisation software from Dotmatics) has a plugin system built around Jython. Simply drop a .vpy file into ...