| Time |
S |
Nick |
Message |
| 00:24 |
|
CIA-14 |
cdk: egonw * r6 /tags/ (3 files in 2 dirs): Proper tagging |
| 00:26 |
|
CIA-14 |
cdk: egonw * r7 /trunk/linkDOI.js: Putting up a Ubiquity script, to see if I can get the MIME application/x-javascript working |
| 00:32 |
|
CIA-14 |
cdk: egonw * r8 /trunk/linkDOI.js: Next attempt: getting the 'this'... |
| 00:35 |
|
CIA-14 |
cdk: egonw * r9 /trunk/linkDOI.js: Next attempt... |
| 00:42 |
|
CIA-14 |
cdk: egonw * r10 /trunk/linkDOI.js: Next attempt... |
| 00:46 |
|
CIA-14 |
cdk: egonw * r11 /trunk/linkDOI.js: OK, let make it change the content now... |
| 00:48 |
|
CIA-14 |
cdk: egonw * r12 /trunk/linkDOI.js: Fixed execute parameter... |
| 00:59 |
|
CIA-14 |
cdk: egonw * r13 /trunk/linkDOI.js: Does it work in rich environments now? |
| 01:01 |
|
CIA-14 |
cdk: egonw * r14 /trunk/linkDOI.js: Does it work in rich environments now, maybe? |
| 01:07 |
|
CIA-14 |
cdk: egonw * r15 /trunk/linkDOI.js: Typo... |
| 01:15 |
|
CIA-14 |
cdk: egonw * r16 /trunk/linkDOI.js: Mmmm... really would it to work in blogger editing... |
| 01:19 |
|
CIA-14 |
cdk: egonw * r17 /trunk/linkDOI.js: Mmmm... really would it to work in blogger editing... |
| 01:29 |
|
CIA-14 |
cdk: egonw * r18 /trunk/linkDOI.js: Split up into add-doi and resolve-doi; the former for blogger.com, the latter for inline HTML |
| 01:34 |
|
CIA-14 |
cdk: egonw * r19 /trunk/ (addDOI.js resolveDOI.js): OK, together in one file does not seem to work :( |
| 02:01 |
|
CIA-14 |
cdk: egonw * r20 /trunk/linkDOI.js: Obsolete: replaces by addDOI and resolveDOI |
| 02:01 |
|
CIA-14 |
cdk: egonw * r21 /trunk/addDOI.js: Removed the foo/bar bits |
| 02:17 |
|
CIA-14 |
cdk: egonw * r22 /trunk/sechemticInChI.js: Added a script for semantic markup for chemistry |
| 05:00 |
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| 07:27 |
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| 08:03 |
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| 09:04 |
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| 09:18 |
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| 09:27 |
|
egonw |
rojasm1: received your email |
| 09:43 |
|
rojasm1 |
Hi egonw |
| 09:43 |
|
rojasm1 |
perfect |
| 09:59 |
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| 10:00 |
|
thomas_ku |
moin |
| 10:00 |
|
zarah |
hi thomas_ku |
| 10:58 |
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| 10:59 |
|
s_wolf |
hi there |
| 11:10 |
|
egonw |
hi s_wolf |
| 11:10 |
|
s_wolf |
Iterator<IAtom> atoms = molecule.atoms(); |
| 11:10 |
|
s_wolf |
while (atoms.hasNext()) { |
| 11:10 |
|
s_wolf |
IAtom atom = atoms.next(); |
| 11:10 |
|
s_wolf |
IAtomType type = matcher.findMatchingAtomType(molecule, atom); |
| 11:10 |
|
s_wolf |
AtomTypeManipulator.configure(atom, type); |
| 11:10 |
|
s_wolf |
} |
| 11:10 |
|
s_wolf |
i have a problem with this code |
| 11:11 |
|
s_wolf |
i try to type the atoms but when it hits a S it throws an error |
| 11:11 |
|
s_wolf |
I just want to add hydrogens to a molecule |
| 11:12 |
|
s_wolf |
the error is: Exception in thread "main" java.lang.IllegalArgumentException: The IAtomType was null. |
| 11:12 |
|
s_wolf |
at org.openscience.cdk.tools.manipulator.AtomTypeManipulator.configure(AtomTypeManipulator.java:61) |
| 11:12 |
|
s_wolf |
at test.test.main(test.java:34) |
| 11:13 |
|
s_wolf |
the molecule is the following: http://www.genome.jp/dbget-bin[…]w_bget?cpd:C03392 |
| 11:17 |
|
s_wolf |
i read in the mol file with cdk. Did I do something wrong? |
| 11:33 |
|
jpansanel |
moin |
| 11:33 |
|
zarah |
hi jpansanel |
| 11:33 |
|
jpansanel |
specs.net integrates InChI for searching compounds |
| 11:33 |
|
jpansanel |
cool |
| 11:46 |
|
egonw |
s_wolf: no, this just means that the sulphur does not match any of the atom types defined in the CDK (or, also possible, you've hit a big in the atom typer..) |
| 11:46 |
|
egonw |
s_wolf: I'll investigate |
| 11:46 |
|
s_wolf |
thanks alot |
| 14:20 |
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| 16:04 |
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| 16:10 |
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| 16:29 |
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| 17:08 |
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| 18:35 |
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