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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/ressomlab/MetID
Confirm the following by editing …
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I think that besides the `_topol_repres_node.chemical_formula_iupac`, `_topol_repres_node.chemical_formula_moiety` and `_topol_repres_node.chemical_formula_sum` fields describing composition of a node…
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Hi, we currently specify one record per file. If we have immense growth,
this might hit filesystem limitations. As an *exchange format* we could envision
to specify and allow multi-record MassBank…
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Hello,
We are using hdf5 files to store several data that we want to use it later to display it on the web. We have processed the data and created the .h5 files with python and the package h5py. Th…
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This idea was the result of a chat on slack:
![slack_convo](https://user-images.githubusercontent.com/3164942/37070621-52f2da30-2186-11e8-814e-cf645b4554ff.png)
SwissAdme predicts a 0.28 lower Lo…
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Infinite recursion sometimes occurs when calling `entry INFO[2018-01-17 09:52:40][BiodbFactory::.createNewEntries()] : Creating 1 entries from ids 48300 ...
> INFO[2018-01-17 09:52:40][BiodbFactory:…
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Hi,
OpenBabel seems to have an issue with Senkirkine.
http://www.chemspider.com/Chemical-Structure.10254880.html
The following will segfault, InChI comes from ChemSpider:
echo "InChI=1S/C19…
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Finally!
![osm-s-412](https://user-images.githubusercontent.com/30584472/36623135-336d7f36-1956-11e8-96a9-6cc80718dd31.jpg)
### Brief background
The 'Pfizer phenol' originated from a biosyn…
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Currently, we have a series of clients for different services that implement smart apis. We have e.g. a biolink module, a pharos module, etc. Given the correct annotations for a smart api (semantic …
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Scott Obach is happy to put a few more of our compounds through his biofunctionisation assay, which is great news. We previously sent a batch around July [last year ](https://github.com/OpenSourceMala…