Tuesday, 2 October 2018

DeepSMILES - a SMILES-like syntax for use in machine-learning

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At the last ICCS , Andrew Dalke and I got talking. We had both been around the poster session, and had heard first-hand the problems of ...
Friday, 20 July 2018

Streamlining the handling of aromaticity

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I've done a bit of work over the last year or two stripping back some accumulated cruft in Open Babel. One question that's been on m...
Tuesday, 10 July 2018

Clarifying the Cahn-Ingold-Prelog rules

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What happens when four software developers get together and compare their implementations of the CIP rules? This is the background to a rece...
Thursday, 14 June 2018

Cheminformatics for deep learners: Canonical SMILES and why you should avoid them

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I've already gotten the " valid SMILES " issue off my chest, but there's something else that's been bugging me about d...
1 comment:
Wednesday, 6 June 2018

Notes from the 11th International Conference on Chemical Structures

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Just back from the recent ICCS in Noordwijkerhout, the Netherlands. I really enjoyed it although, as you can see from the picture, it was ha...
Thursday, 24 May 2018

Reader's challenge: beat my SMILES genetic algorithm

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I'm a big fan of genetic algorithms. I used one back in the day for inverse design of molecular wires . They are deceptively simple, so ...
2 comments:
Tuesday, 8 May 2018

When all you want is a ring: Part II

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The previous post used a fairly strict definition of a ring system; a set of atoms, all of which are in a ring, and which are connected by ...