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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.1.1, installed with conda from conda-forge (also checked quic…
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## Description
I would like to be able to filter out / exclude certain documents from the search results based on multiple conditions.
## Steps to reproduce
e.g. 'filter_by':'(supplier:!=X &&…
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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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allowing content to be indexed, searched, and found
egonw updated
8 years ago
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as well as no rdfs:label, that would REALLY useful
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As suggested by Emma, check for not standard Inchi's:
```
#Find not standard inchi's + corresponding inchikey
SELECT DISTINCT ?item ?inchi ?inchikey
WHERE
{
?item wdt:P234 ?inchi.
FILTER…
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Having the ability to *not* link any InChI code into RInChI removes potential issues with symbol clashes and reduces the risk of other build issues.
To make this work, the end user of RInChI would …
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Dear SIDER community,
I try to recover Inchi keys of Compounds using STITCH database, I have read in the documentation that IDs correspond with STITCH ids "flat/Stereo", however when I download the…
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Google Colab
conda-forge install
version 2020.03.5
m = Chem.MolFromInchi('InChI=1/C2H5NO2/c3-1-2(4)5/h1H2,3H3')
print(Chem.MolToSmiles(m))
yields `[NH3+]C[C+]([O-])[O-]` instead of `[NH3+]CC(…
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There are two (conflicting) licences available:
https://github.com/IUPAC-InChI/InChI_1_06/blob/master/LICENCE.pdf
(which currently does not display correctly but works via download)
![image](https:…