Camelia, the Perl 6 bug

IRC log for #cdk, 2007-08-18

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All times shown according to UTC.

Time Nick Message
04:15 CIA-1 joined #cdk
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04:34 Conrad joined #cdk
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05:58 egonw joined #cdk
06:01 jbrefort hi egonw
06:01 egonw hi jbrefort
06:02 jbrefort just wrote an xslt file to convert space groups xml to a text file for openbabel
08:17 carsten joined #cdk
08:20 CIA-1 jmol: nicove * r8111 /trunk/Jmol-FAH/projects/p3683.xyz.gz: Folding@Home
08:35 jbrefort egonw, carsten, may be we might replace crystal strucutres data in bodr by the name of a cml file with the full description of the structure (when we can find one, or the cif equivalent)
08:35 egonw sounds like a plan...
08:36 egonw email the list...
08:36 egonw will go offline any sec now
08:36 jbrefort of course ;)
08:36 jbrefort (was about the email)
08:38 egonw bbl
08:40 carsten jbrefort: please also add the breford number in the filename
08:41 jbrefort ?
08:41 jbrefort what do you mean?
08:41 carsten or who is that number guy called
08:42 egonw 233 molecules in Chemical blogspace now: http://cb.openmolecules.net/inchis.php
08:42 lambdabot2 Title: Chemical blogspace - Chemical Compounds
08:42 carsten jbrefort: each crystal system has a number between 0 and 233
08:42 egonw and 114 possibly in WP, but without InChI
08:42 jbrefort carsten, 1 to 230, AFAIK
08:43 carsten jbrefort: ok, 230
08:43 carsten jbrefort: I would name the file like this:
08:43 jbrefort although some space groups have several variants
08:43 carsten ort-rhombic-disphenoid-3a2-n211.ext
08:43 egonw http://rafb.net/p/wRAnCr41.html
08:43 lambdabot2 Title: Nopaste - WP entries for molecules without InChI
08:43 egonw for those who feel the need to contribute to wikipedia :)
08:44 carsten egonw: that would be a Orthorhombic System    with rhombic disphenoid. The system is 3A_2
08:44 egonw I will read the details on the mailing list...
08:44 egonw leaving now...
08:44 egonw cu later
08:45 jbrefort carsten 3A_2? I don't know this notation
08:46 carsten Look at the bottom of this page http://dave.ucsc.edu/myrtreia/crystal.html
08:46 lambdabot2 Title: Intro to Minerals: Crystal Class and System
08:47 jbrefort hmm, you might be able to retrieve this from the space group
08:48 carsten jbrefort: that was just a filename-sheme suggestion, thats all
08:48 carsten the n211 was the number of the group
08:48 carsten which didn't even fit to that orthorhombic example
08:49 jbrefort ok
08:49 jbrefort btw, I could not find the dihydrogen crystal structure, seems it is orientally disordered
08:53 jbrefort and I found two Ga strucutres, one with group 'C m c a' and the other with 'B m a b'
08:54 jbrefort the structures seems the same anyway
08:55 carsten My crystalography is to far in the past to know the exdact meaning of those letters
08:56 carsten but I know that many many minerals exist in several forms
08:56 carsten perhaps that is like alpha Fe, beta and gamma Fe?
08:56 jbrefort in that case, it is the same structure, but with b and c axes inverted
08:57 jbrefort there are 6 variants of space group 64
09:00 jbrefort my crystallography is far in the past too (got that certificate in 1975 or so)
09:01 carsten oh :)
09:01 carsten I wasn't even born then
09:01 jbrefort ;)
09:02 carsten I thought you were like 30y old :)
09:02 jbrefort add 32
09:02 jbrefort no 22
09:02 carsten 62y old? wow, respect
09:02 jbrefort 52, almost 53
09:02 carsten 30+32 = 52, ok :)
09:03 jbrefort that's new arithmetic
09:03 jbrefort (statistical may be)
09:04 jbrefort space group support is almost finished in my openbabel directory
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12:53 jpansanel hi
12:59 carsten moiun
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17:27 jean_ changed the nick to jbrefort
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19:07 CIA-1 cdk: shk3 * r482 /trunk/nmrshiftdb/doc/nmrverwaltung.sxw: added the lab system doc
20:29 CIA-1 bioclipse: shk3 * r3703 /trunk/playground/plugins/net.bioclipse.nmrshift​db/src/net/bioclipse/wizards/PredictWizard.java: the save of predicted spectra works

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