Most Universities have their own in house crystal structure database, Nottingham has Lcells, UMIST had Depo (my own creation and very outdated), Oxford have something, etc, etc. I'm looking for something to help me catalogue and archive all the structures I've got/done/am doing (> 500 by now). I know Simon C. has created/been part of an e-science system (I'll find the link somewhere and post it) but I'm worried about hosting my structures on a central system no hosted at first in my front room or at least second in an environment I control/University local network.
I want a system which allows me to log the progress of the structure refinement and data into it a all stages not just at the end and I want the ability to be on the move and the resync with the system later. Finally I also want the ability to get my friendly linux version of Olex2 to talk to it.
So what am I asking for:
- A lab management system - e-lab book type thing
- A crystal structure database system - ideally linked to the above
- A both to be portable or at least create portable files to allow working off the grid and then snapshots later
- A way to upload all my existing work
- The ability to generate summaries/reports
- Connectivity with olex2
- Also not forgetting a multi OS approach that is I want it for Linux
Is there anything like this out there?
Should there be?
I once dreamed of creating my own - perhaps now would be the best time to do that?
I wanted to make a system available via opensource and the system I planned on developing would also work in a hive manner to allow users of it to post bond lengths, angles, cell parameters to a central system anonymously (without reference to the actual compound/structure) unless authorised to do so. Don't get me wrong all their stuff would live on their local network they could if they wanted then get their local server to talk to the brain and the brain would then share its information with them. That way they could be used to create databases of useful structural information for searching. Often it is the trends that need predicting through having good basis sets irrespective of the actual structures themself, unless an outlier of course. Then the information would refer to a reference code which would allow them to contact the hive node and the node would contact the submitter and access them if they wanted to contact the requester or ignore or decline or something.