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Background: We've recently been in contact regarding getting a local instance of REACH up and running to process full-text articles for our project [Factoid](https://github.com/PathwayCommons/factoid)…
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@newgene @andrewsu @everaldorodrigo @rjawesome
It looks like there's a few problems with the current BioThings Binding DB API, and it would be helpful to fix these and maybe update the data.
1…
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The current implementation of the [IDSL.FSA](https://github.com/idslme/IDSL.FSA) mgf2msp function breaks [SMILES](https://www.daylight.com/dayhtml/doc/theory/theory.smiles.html), probably because the …
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Would it be possible to add "Standard InChI" and "Standard InChIKey" fields alongside the current "InChI" and "InChIKey" fields (or even replace them, as in PubChem), and make those fields searchable …
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Hi,
I stumbled over something that looks to me like a structure miss-annotation in a few RIKEN records.
[**PR309083**](https://massbank.eu/MassBank/RecordDisplay?id=PR309083)
![image](https://…
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If I run the following with RDKit (2021.09.2):
```
from rdkit import Chem
m1 = Chem.MolFromSmiles("N1C[C@@]2(CC[C@H](C)CC2)CC1")
print(Chem.MolToInchiKey(m1))
m2 = Chem.MolFromSmi…
mjw99 updated
2 years ago
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Dear Openbabel developer,
I am using openbabel to convert 327 inchi to inchikey. however, i get 324 inchikey. the program tells that it fails to read some inchi (maybe they are wrong). but the prob…
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https://wwwdev.ebi.ac.uk/chebi/beta/CHEBI:53020
It seems to add the number 2 in front of the formula which needs fixing.
The Mass, InChI and InChIKey calculated are different to the ones genera…
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I have been trying to read in NIST MS/MS spectra using a function that looks like this:
`d spectraVariables(d)`
`
[1] "msLevel" "rtime" "acquisitionNum" …
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eg https://hmdb.ca/metabolites/HMDB0130672
It looks like these have inchikeys but are for some reason not part of unichem.