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Noel O'Blog by Noel O'boyle - 2h ago
Many Python programmers will be familiar with the concept of achieving high test coverage (e.g. via an analysis tool such as coverage.py), ..read more
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I've just released version 1.0 of partialsmiles, which is available via pip. Documentation can be found here and the project is hosted by ..read more
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Following on from my previous post on the topic, 30th August was my last day at NextMove Software.Monday week I'll be joining the ..read more
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While molecular similarity is widely-studied (even by me!), the question of how to measure R group similarity is much less so, despite the ..read more
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At the recent ACS meeting in San Diego, I presented a talk entitled:Making a hash of it: The advantage of selectively leaving out ..read more
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Noel O'Blog by Noel O'boyle - 3M ago
Evan Bolton was visiting recently and I got to watch over his shoulder as he built up a PubChem query on the website step-by-step. I ..read more
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There are a number of graph algorithms with not-so-obvious names, and "transitive reduction" is one of those. When I first needed to ..read more
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Noel O'Blog by Noel O'boyle - 10M ago
One of Roger's observations came to mind recently when I was looking at some SMARTS patterns in Open Babel that were causing some problems ..read more
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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 " ..read more
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