Comments on: Anyone for crystal mashups?

By: pm286

pm286 — Tue, 30 Oct 2007 07:50:55 +0000

(3) Rich – your search works for me. Maybe this is locale-dependent

By: Geoff Hutchison

Geoff Hutchison — Mon, 29 Oct 2007 21:03:43 +0000

Peter, as I mentioned to you earlier, I think many of us are looking for the open data in Crystal Eye, particularly fragments. Surely there’s an easier and more efficient way to get the data than AtomPP feeds. Will you have periodic dumps — say I get this quarter’s crystal structures and then can use the AtomPP feeds to just pull new entries?

By: ChemSpiderMan

ChemSpiderMan — Mon, 29 Oct 2007 11:41:00 +0000

Egon – I was talking recently about building some form of Chemical Map using the CHemSPider database as the training ground. It would be a significant undertaking and one that we might get to if we had time. usually we know HOW we would do something but don’t have the resources. In this case we have both challenges…not sure how AND not resourced. There are simply too many higher priorities in order for us to stay on mission of building community. That said, this does remain of interest but I’m not sure I’d watch us on this one. I prefer to under commit and over deliver rather than vice versa.

By: Egon Willighagen

Egon Willighagen — Sun, 28 Oct 2007 10:39:29 +0000

What I would love to see is GoogleChemSpace… browse chemical space just like GoogleEarth… Using non-linear mapping techniques we can easily do that, such as (supervised) self-organizing maps… I only have not worked out yet the coordinate space… the downside of NLM and SOMs, is that the coordinate system changes each time you train the map.

The UCC group in particular has recently written several reviews on this issue, and the closely related similarity (distance in the coordinate system) in particular…

Four beers for the one who solves this problem. (Oh, and I throw in the Nobel price too…)

By: Rich Apodaca

Rich Apodaca — Sun, 28 Oct 2007 00:45:40 +0000

Here's the search I used: http://www.google.com/search?hl=en&q=crystaleye&btnG=Google+Search As of today there was no link to the service. Strange. Still, many thanks for the link to CrystalEye.

By: pm286

pm286 — Sat, 27 Oct 2007 20:52:32 +0000

(1) Fantastic!

[I am surprised you haven't found it - it comes at number 1 in my Google search:

CrystalEye: Homepage
The aim of the CrystalEye project is to aggregate crystallography from web resources, and to provide methods to easily browse, search, and to keep up to ...
wwmm.ch.cam.ac.uk/crystaleye/ - 7k - Cached - Similar pages]

We are fitting it with AtomPP feeds for efficient downloading. Jim Downing (ojd20 AT the normal place) will be able to help. Any idea what you want? The example I gave would be fun, but there are more serious mashups possible through InChIs. All the moieties should have InChIs and if you don’t find what you want contact me or Nick (ned24).

By: Rich Apodaca

Rich Apodaca — Sat, 27 Oct 2007 20:19:45 +0000

I’d like to be able to mashup CrystalEye, but so far I’ve found no URL via Google, this blog, or WWMM. So…

What’s the URL for the CrystalEye service?