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MI:0970
name: inchi key
definition: "The standard InChI Key is a condensed, 27 character identifier that is a hashed version of the full standard InChI (using the SHA-256 algorithm), designed to allow…
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In the current mzTab format (v. 1.0.0) there are mandatory columns for small molecules which are currently not supported in the `IonAnnotation` - see page 13 in the [mzTab Specifications](https://mzta…
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```
cs_inchikey_csid(inchi = 'KYOUEHWYDNYHAL-IOORBXIBSA-N')
http://www.chemspider.com/InChI.asmx/InChIKeyToCSID?inchi_key=KYOUEHWYDNYHAL-IOORBXIBSA-N
[1] ""
```
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So, my group could go ahead and start doing things like running density calculations of solutions using `OpenMM`, but it would be good to cast this into the framework of what we will need for `Propert…
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Together with innovations in the database model, we may publish a new record format in order to make map the new database structure.
tsufz updated
8 years ago
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We need some extra fields in the compounds table. I underestimated a bit of complexity. The following fields are needed in addition to what we currently have:
permanent_charge: signed integer
inchi…
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My notebook, "Generate Pactolus Hit Summary for Groups of Files" identified 4000 trees that are not in the metatlas database according to the inchi-key of the neutralized inchi.
Add them
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Hi ChEBI
the aforementioned compounds seem to have the same InChI key: XGYQPQQQKFLIET-KSXPKWGSSA-N - one of them has an incorrect name though (Man-1-2-Ins-1-P-Cer(d18:0/26:0).
thanks, Alan
Reported…
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Diffentiate for INCHi string
Reported by: orchard
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Hi ChEBI
24-methylidene-5α-cholest-8-en-3β-ol (CHEBI:17038) and fecosterol (CHEBI:52361) are identical with the same InChI key: SLQKYSPHBZMASJ-QKPORZECSA-N
could you please merge them and retain the…