Re: Crystaleye
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Peter Murray-Rust
Nov 18, 2011, 3:07:26 AM11/18/11
to Aaron.T...@csiro.au, Stephe...@csiro.au, s.e....@gmail.com, Nico....@csiro.au, quixote-...@googlegroups.com, Anita...@csiro.au
On Fri, Nov 18, 2011 at 7:47 AM, <Aaron.T...@csiro.au> wrote:
Sam may wish to comment. He built an embargo server (Emma) which was deisgned to allow people to embargo entries and to create closed and open repositories. But we haven't deployed it beyond Cambridge.
At present I suggest you create a sanitized list of structures. Chempound does not have a cast-iron delete mechanism (I think SWORD has REST/DELETE) - anyway we haven't deployed it.
Distinguish between Crystaleye-1 (http://wwmm.ch.cam.ac.uk/crystaleye) and Chempound-crystaleye (http://crystaleye.ch.cam.ac.uk). Crystaleye-1 created many new ideas but has been frozen. It's probably better to move the crystaleye-1 modules to chempound-crystaleye. These include:
* pub-crawler (which crawls the literature)
* the bond-length indexer (which like you I love)
* fragments (these are a valuable idea but should be a plugin/addin module, not part of Crystaleye
CML software has a number of classes which will help building these plots.
Hi all,
Its very exciting to see some activity in this area and thank you for your input.
Stephen, the link works for me and I looking forward to seeing some data in it. The zeolite data can be shared publically, but please keep the MOF and ZIF data private at this stage. If we stick with the zeolite data then I don't have a problem with making this server available externally, especially if it enhances productivity from giving access to our collaborators.
Sam may wish to comment. He built an embargo server (Emma) which was deisgned to allow people to embargo entries and to create closed and open repositories. But we haven't deployed it beyond Cambridge.
At present I suggest you create a sanitized list of structures. Chempound does not have a cast-iron delete mechanism (I think SWORD has REST/DELETE) - anyway we haven't deployed it.
Im still trying to get my head around how crystaleye will read and store the data, so i have many questions.
Distinguish between Crystaleye-1 (http://wwmm.ch.cam.ac.uk/crystaleye) and Chempound-crystaleye (http://crystaleye.ch.cam.ac.uk). Crystaleye-1 created many new ideas but has been frozen. It's probably better to move the crystaleye-1 modules to chempound-crystaleye. These include:
* pub-crawler (which crawls the literature)
* the bond-length indexer (which like you I love)
* fragments (these are a valuable idea but should be a plugin/addin module, not part of Crystaleye
For now i will direct everyone to my collaborators project which has features that i hope to replicate, www.carboncapturematerials.org<http://www.carboncapturematerials.org> (see 2 minute demo video)
I have noticed that crystaleye has some great browse-by-plot features. If we can direct the development (and how Stephen puts it "what it stores") to many different properties of interest then this will be invaluable.
CML software has a number of classes which will help building these plots.
I have cced the googlegroups address here to store our discussion for others.
Cheers,
Aaron
P.
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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