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The first target I will attempt to synthesise is compound 1, this belongs to the triazolopyridine series 4 compounds
( OSM series 4 info http://openwetware.org/wiki/OpenSourceMalaria:Triazolopyrazine…
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The following code returns a NULL pointer for inchikey:
``` c++
int mol = indigoLoadMoleculeFromString("C1CCCCC1");
const char* inchi = indigoInchiGetInchi(mol); // InChI=1S/C6H12/c1-2-4-6-…
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I would like to list up the modules not work well on v4.0.
inspired by https://github.com/nodejs/node/issues/456
If this idea is not so good, feel free to close this issue.
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Since the recent molecule representation update which transformed the way we represent singlet carbene molecules, a conversion problem has arisen.
```
ch2_s = '''
multiplicity 1
1 C u0 p1…
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```
Add service that returns a JSON string with all the data for a single compound
passed in the url as inchi key)
requested by 'Emma, Steffen and the RMassBank team'
```
Original issue reported o…
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inchi doesn't seem to be working, even though I did `brew install --with-inchi rdkit`. I pulled ethanol examples from wikipedia's inchi page, and generating the mol doesn't work.
All of these,
```
>…
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So, gatherData in createMassBank.R has some major issues as of right now. I noticed this when playing around with the glucolesquerellin data in the GUI. By extension, the mbWorkflow is broken for cert…
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```
http://cts.fiehnlab.ucdavis.edu/service/compound/QVBOTMGSBYXVJQ-LLVKDONJSA-O
yields
Error 500: Internal Server Error
URI /service/compound/QVBOTMGSBYXVJQ-LLVKDONJSA-O
Class java.lang.NullPo…
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When making a biradical atom, both when creating a molecule from an RDKit Molecule (eg. reading from SMILES) and when incrementing a radical as part of a reaction recipe, we assume it will be a tripl…
rwest updated
9 years ago
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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…