-
```
How to reproduce it:
ssorgatem:/tmp$ export JPYPE_JVM=/usr/lib/jvm/java-6-openjdk/jre/lib/
amd64/server/libjvm.so
ssorgatem:/tmp$ python
Python 2.6.6 (r266:84292, Apr 20 2011, 09:34:38)
[GCC 4.5…
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When searching for a compound, for example in this case Erythrose, using the SMILES formula obtained from OpenPHACTS (http://ops.rsc.org/OPS1782071), it brings up the error message "Internal server er…
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IUPAC: not available is not very "helpful" - question to Steffen: can these and the other links, e.g. CSID: 5138 be added retrospectively with RMassBank to stop Nikos having to manually enter these? O…
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I'm currently updating the mzTab output of AccurateMassSearch and will provide a test file to adapt SmallMoleculeMzTabReader in GKN. When I'm done I will add a link to the file here.
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I was thinking of building a file containing molecules and the associated biological data however I'm finding difficult to identify all the molecules that have been made on the project, whether there …
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Hi all, looking for some clarification/advice on InChi strings perhaps @murrayfold @cdsouthan or @madgpap could help but please chime in if you know.
I was just looking through the compound list as I'…
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What did I do when I came across this issue? - Task performed:
Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES …
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rockt updated
12 years ago