Hello,
I am working on displaying molecules on a web-app. The web-app uses
pybel to generate mol files that are then displayed by Cheme's JSDraw (http://www.chemene.com:8080/CCD/jsdraw
). It seems that the output from pybel can't be read by JSDraw.
The two examples below are different molecules, but I hope it is good
enough to illustrate what I'm talking about. Does anyone know if this
is a known problem with open babel's mol file output, or is the
problem with JDDraw?
Here is an example from pybel that can't be drawn
OpenBabel04121013092D
6 6 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
1 2 2 0 0 0
1 4 1 0 0 0
2 3 1 0 0 0
3 6 2 0 0 0
4 5 2 0 0 0
5 6 1 0 0 0
M END
and one from JSDraw's demo page that does work:
ChemJSDraw11070913082D
19 21 0 0 0 0 0 0 0 0 1 V2000
4.8940 7.4100 0.0000 C 0 0
6.2450 8.1900 0.0000 C 0 0
7.5960 7.4100 0.0000 C 0 0
8.9470 8.1900 0.0000 C 0 0
10.2980 7.4100 0.0000 O 0 0
11.6490 8.1900 0.0000 C 0 0
11.6490 9.7500 0.0000 C 0 0
13.0000 10.5300 0.0000 C 0 0
14.3510 9.7500 0.0000 N 0 0
14.3510 8.1900 0.0000 C 0 0
13.0000 7.4100 0.0000 C 0 0
13.0000 5.8500 0.0000 C 0 0
14.3510 5.0700 0.0000 C 0 0
15.7020 5.8500 0.0000 C 0 0
15.7020 7.4100 0.0000 C 0 0
17.0530 5.0700 0.0000 C 0 0
18.4040 5.8500 0.0000 C 0 0
18.4040 7.4100 0.0000 C 0 0
17.0530 8.1900 0.0000 N 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
16 14 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 15 1 0
M END
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