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Topic for #cdk is now The Chemistry Development Kit (http://cdk.sf.net) | JUnit CDK 1.2.7: 15690, 76 fails + 15 errors (0.58%) | Logs at http://moritz.faui2k3.org/irclog/out.pl?channel=cdk | CDK News Feed: http://friendfeed.com/rooms/chemistry-development-kit |
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egonw |
moin |
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zarah |
oh hai egonw |
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maclean |
hmmm. sometimes there is code that will pass every test, and yet is still bad: |
| 12:24 |
maclean |
Vector2d normal = new Vector2d(); |
| 12:24 |
maclean |
normal.sub(p2, p1); |
| 12:24 |
maclean |
normal = new Vector2d(-normal.y, normal.x); |
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maclean |
okay, I was wrong. that code was meant to be like that. |
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| 13:00 |
egonw |
hi maclean |
| 13:03 |
maclean |
hi |
| 13:03 |
zarah |
ni hao maclean |
| 13:05 |
* maclean |
has the pdf : "GRAPHICAL REPRESENTATION STANDARDS FOR CHEMICAL STRUCTURE DIAGRAMS" on my screen, and the book : "Geometry for Computer Graphics on my desk. |
| 13:34 |
egonw |
interesting... what are you going to do with them? |
| 13:40 |
maclean |
Draw reactions :) |
| 13:41 |
maclean |
CDK layout doesn't seem to handle CO2 very well. It's linear in one of my examples, and bent in another. |
| 13:50 |
egonw |
talk to Chris about that... |
| 13:53 |
maclean |
!! In biochemical structures an italic 'P' means a hydroxyphosphoryl group, while a roman 'P' means just phosphorous... |
| 13:55 |
maclean |
Yeah, I know Chris did the SDG. |
| 13:55 |
maclean |
"When an atom has two single bonds that are truly collinear in the real three-dimensional molecule, the bonds should be separated by a 180° angle in two dimensions as well. " |
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