> > Yes. In general RSS is read-only so it would be coupled to a mailing list > of some sort (Henry?)
I'm not that clear with the blog concept: a website of someone keeping a diary?, or a wiki like communal website?
Yes and yes. It's a writable website with standard HTTP tools and often open to all. RSS is the common way of aggregating them. I haven't looked recently but I expect that Slashdot would be regarded as a blog.
Anyway, I agree that it is time to organize all chemistry open source initiative and come up with solutions which many projects deal with, e.g. atom typing and interoperability...
I think the NeSC meeting will help us a great deal.http://www.nesc.ac.uk/esi/events/394/
> cdkMolecule = getCDKMolecule(cmlMolecule) > cdkMolecule.doSomCalculation() > newCmlMolecule = getCMLMolecule(cdkMolecule) > merge(cmlMolecule, newCMLMolecule) > > and we could do the same for JOELIB.
CDK has libio to JOELib... so without the need to write anything (except the getJOELibMolecule() wrapper), you can already do:
joelibMol = getJOELibMolecule(getCDKMolecule(cmlMolecule)) joelibMol.doSomeCalc() newCMLMol = getCMLMolecule(getCDKMolecule(joelibMol)) merge(cmlMolecule, newCMLMolecule)
Excellent. For myself it would be very useful to have these examples as simple standalone example programs (I have to admit I get lost looking for functionality in libraries, including my own!). So it's a excellent opportunity for volunteers to write sample programs. As an example I haven't used JOELib to calculate cLogp simply because I haven't had the time to explore it.
BTW, Joerg, it would be very nice if you could have a CMLRSS set up that takes
all current other feeds, calculates properties and puts that only as CMLRSS
again.
This would be fantastic. Note - at this stage I recommend that all aggregation should be manual. This is to avoid robots out of control which create denial of service, loops etc. We can move to automatic in V0.2. So it might work like this:
JoergW reads a list of sites.
foreach week
foreach site
read new molecules (date < lastdate)
calculate properties
add to JWProperty feed
set lastdateAt this stage I don't think Joerg should be required to merge molecules although you are welcome to try! This would mean the same property might be calculated twice. A specialist aggregator could deal with that.
I am also keen to see bitscreens being distributed. I think we could set a standard here
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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