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Import investigation type as CSV file.
* assumption: user knows the type of investigation and can specified this on import.
* Header names in CSV should match property names in the wiki. this ma…
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We've started to configure our release automation: https://github.com/IUPAC-InChI/InChI_Dev/blob/main/.github/workflows/release.yml.
In short, every time we tag and publish a new release, a GitHub ac…
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Step 4, "Extract the formula of the substance", may be incorrect when the InChI includes a /p sublayer or when the InChI includes disconnected species (see examples below). It might be worth adding a …
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There is a [beta out for v1.0.7](https://github.com/IUPAC-InChI/InChI/releases/tag/v1.07-beta.3) and I was wondering if you had plans for a jna-inchi development branch for the upcoming release?
egonw updated
4 months ago
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Hello,
I'm trying to use `rinchi::parse.inchi` for the automatic conversion of large lists of InChI strings to SMILES. Most of the time this works OK, but sometimes no result is returned and a warn…
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Looking a the following content I note that the chemical formula, InChI and InChIKey cannot be right:
![image](https://user-images.githubusercontent.com/26721/30001564-0619756e-9092-11e7-9c1b-308c4…
egonw updated
6 years ago
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[Original bug report from GGA repository](https://github.com/ggasoftware/indigo/issues/16)
When L-glutamine is loaded from InChI, double bond is between the `C=N` instead of `C=O`.
```python
from i…
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It would be great to have InChI or SMILES for core and coatings whenever applicable. This could allow nanoparticle similarity searching/read across (based on structural features and/or calculated prop…
ghost updated
7 years ago
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As far as I know http://www.inchi-trust.org/download/105/INCHI-1-API.zip is needed for compiling RDKIT. Sadly the link is offline and I've couldn't find replacement.
May you please tell me the curr…
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@mwinokan has pointed out examples of synthesis route errors in [this issue](https://github.com/mwinokan/HIPPO/issues/94#issue-2272434775).
Things to check/Fix/Implement:
- [x] All deprotection…