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Could we devise a better specification for the AUTHOR field in the MassBank record?
Currently:
> Authors and Affiliations of MassBank Record. Mandatory
> Example: `AUTHORS: Akimoto N, Grad Sch P…
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If I look at http://live.dbpedia.org/page/Azulene I do not see the extracted InChI, CAS registry number, nor PubChem compound ID. What is the reason here?
(Is it possible to run the extractor on a si…
egonw updated
2 years ago
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As part of the informatics meeting (#363, #364) @lpatiny mentioned that we could, now, be writing up reaction information that would allow automated extraction of all the relevant information. The met…
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(CHEBI:17337) The ChEBI name describes a different structure due to the 2-chloro applying to the acetic acid. The other conjunctively named synonyms are unambiguously correct.
(CHEBI:50972) Name speci…
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Currently, only smiles and sdf format are supported for molecule generation. For export, only v2 sdf is in place.
I submitted a #95 to generate sdf files and molecules from inchi strings.
Furthe…
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The following example from PCP documentation:
`import pubchempy as pcp
c = pcp.Compound.from_cid(5090)
print(c.molecular_formula)`
results in
`SSLCertVerificationError Traceback …
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User reported that SM858902 and SM858951 contain spectral data from acetylsulfamethoxazole but are labeled diphenhydramine (thank you!). Upon closer inspection we seem to have had an ID/Precursor&peak…
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I've been trying to build the C# wrappers for RDKit, but unfortunately, I keep hitting roadblocks.
There are two builds I’ve looked at.
I've also posted these two questions to StackOverflow:
…
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Some Pubchem records in Pubchem Compound were modified and made "Non-live". For example, phenylthiourea (CID 7682) was replaced with a different tautomer of phenylthiourea (CID 676454). These change…
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From https://openphacts2011.atlassian.net/browse/EXPLORER-30
Feedback shows that the current form of the tsv file is not very useful to the end user. It would be good if the export format can be chang…