[Open Babel] OpenBabel API: chain selection

2012-06-07 Thread Андрей Гончар
Hello.
I have a question about a way to select a special chain in OBMolecule.
In the API documentation I found the way to retrieve an atom, a bond,
a residue but nothing about chains.


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Андрей Гончар

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[Open Babel] Segmentation fault for generating Fingerprint hex data(FP3)

2012-06-07 Thread qiancheng shen
Dear all,
   When I typed "babel test.smi test.fpt -xh -xfFP3" on command
line, it said "Segmentation fault".
   test.smi:  CC(C)(CO)[NH2+][C@]12C[C@@H]3C[C@H](C1)C[C@@H](C3)C2
04126500

   The openbabel version is 2.3.1 and the OS is CentOS 5.5.
But when I tried the same command with Openbabel 2.3.0 and the
OS Win7, it works.

Shen
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