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The below code in MeMoModel crashes when `sum(mask)` is 0:
mod1_inchis.loc[mask1,'charge'] = mod1_inchis.loc[mask1,'Mol'].apply(Chem.GetFormalCharge)
mod1_inchis.loc[mask1,'…
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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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Metabolites in BiGG, where available, are annotated with InChI Keys. That is super useful. Unfortunately, the keyword does not follow the Identifiers.org standard. It describes the namespace/collectio…
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For example :
`HNBKFXBALXUFRY-YOGCQVOKSA-N,Cc1ccc2n1[C@@H]1[C@@H]3O[C@]([C@H](C)O)([C@H](O)C2)[C@H]1c1ccc(C)n1[C@@H]3C`
and
`HNBKFXBALXUFRY-NCVFPUPRSA-N,Cc1ccc2n1[C@@H]1[C@@H]3O[C@]([C@H](C…
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See https://data.enanomapper.net/compound/145/conformer/264
![image](https://cloud.githubusercontent.com/assets/26721/17849921/44c87b1c-685b-11e6-88fb-5097399f4d43.png)
egonw updated
8 years ago
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It appears the InChi key on CHEBI:58687 is wrong, and should be UNLBHPSIJQEMKR-UWJYYQICSA-L.
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- [ ] Methods to be used for validation:
- CheckINCHIKey
- CheckINCHI
Not a part of milestone 1
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- [ ] Manually check the validity of these InChi string and key via Pubchem
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I wonder if there is already a way to create a reaction InChI or am I just not finding it.
Or is it planned to integrate this in future, since RInChI is part of the JNA InChI?
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allowing content to be indexed, searched, and found
egonw updated
8 years ago
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Until https://github.com/lotusnprod/lotus-search/commit/ffcd80bd3363568aa8d779f57fa878f835cb0251 we were using the original SMILES and not the standardized one. But descriptors, InChI(Keys), etc are g…