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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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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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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…
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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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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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Continuing the discussion from #5.
We will select two batches that have two DMSO clusters and a subset of plates to explore normalization options. Three normalization ideas are:
- Normalize the o…
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- Request for allowing more than one value for the `rdfType` attribute.
> The rationale here is to enable types from different ontologies/vocabularies to be provided, for example:
- [x] a type …
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@matteoferla knows something about this - link up with Tim and Jenke
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There are many benefits in having RAVEN functioning as submodule of the [COBRA toolbox](https://github.com/opencobra/cobratoolbox). While RAVEN 2.0 is largely compatible with COBRA through use of the …
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Please see https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=954351
During compilation it bugs out at -
```
> -- Configuring done
> CMake Error at Code/cmake/Modules/RDKitUtils.cmake:153 (…