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Currently we don't specify which InChI flavor should be provided in 6.5.6. inchi
http://hupo-psi.github.io/mzTab/2_0-metabolomics-draft/mzTab_format_specification_2_0-M_draft.html#small-molecule-evid…
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```
CMD> inchi-1.exe ptable.sdf /FixedH /RecMet
CMD> inchi-1.exe ptable.sdf.txt /InChI2InChI /FixedH /RecMet
```
results in,
```
Structure: 1 Syntax error (-2) in MOBILE_H, Reconnected layer (…
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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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During my research, I came across a phenomenon in InChI. The -RecMet
flag does not work for the following compounds (all chlorides):
magnesium chloride, MgCl2
InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2
I…
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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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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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[X2I030F8RY_inchi.txt](https://github.com/epam/Indigo/files/6006908/X2I030F8RY_inchi.txt)
Hello,
When using IndigoInchi's getInchi function on these structures a non-standard inchi is generated ev…
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Hi ChEBI team,
based on https://github.com/ebi-chebi/ChEBI/issues/4364 I decided to run some queries on ubergraph to check for more potential duplicates. I've spot checked a few terms from the quer…
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We're not running invariance tests on `alpine` due to problems with (`pip`) installing RDKit (https://github.com/IUPAC-InChI/InChI/blob/261682f1c3f4d45d6f159ae6d9bd259699ab18f8/.github/workflows/ci.ym…
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Evaluate creating cross-references between GlyGen and Roshan’s covalently linked component (CLC) dataset.
- They would like to create cross references from saccharide components in their new CLC d…