Dear Andrew, I'm leaving for vacation this morning and have limited time, so I'm going to just attach my test data. The rest I'm really looking forward to spending some time with later. I will have email access while gone, but I won't be as responsive as normal.
On Fri, Feb 13, 2009 at 5:16 AM, Andrew Dalke <da...@dalkescientific.com> wrote: > [There's a lot here. I was experimenting with an approach but > ended up doubtful, but in need of a good test set. > > Greg? Is your test data set of 1,000 compounds available? And > your fragments? I want to do some experiments of my own. They are attached. Note that the [H] atoms that are present in the queries are there as an artifact of how the smile were produced and don't have any other significance. > Anyone else? Know any good representative collection of > structure queries?] If so, please let me know as well. I'd like to get a good benchmarking/correctness set assembled and distribute it to the wider open-source cheminformatics community. -greg
mols.1000.txt.gz
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queries.txt.gz
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