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#### API Porting Status
_We are slowly working towards exposing all the InCHI functions. PRs welcome._
A. Generation of InChI from structure
- [ ] GetINCHI | `int INCHI_DECL GetINCHI(inchi_In…
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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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In the next few days, I am going to submit a PR to introduce [InChI](https://www.inchi-trust.org/) support as a new `Format` class (read and write support currently added). All the code for generating…
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Hello,
I have tried to use a LocalSDF database of the latest version of HMDB, but an InChI generation error occurred. The error logs are pasted as follows. Is there any solution for this problem?
B…
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**Is your feature request related to a problem? Please describe.**
It seems that it is not possible to obtain an InChI Key from a molecule with the same options as in Python.
**Describe the soluti…
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**Steps to reproduce**
1. Create any structure, for example, chain.
2. Double click with SelectionTool at any atom.
3. Note this atom as monoradical. Click OK.
4. Double click with Selection…
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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 records with very long InChI codes, the importer doesn't fail gracefully. No validation problems are encountered, but the import crashes while trying to write the InChI code to the DB. As a result…
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Anytime we want to change the version, we need to change it in many places (aka https://en.wikipedia.org/wiki/Shotgun_surgery), e.g., https://github.com/IUPAC-InChI/InChI_Dev/commit/87e5b133d68a7a58cb…
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The new main key for matching compounds is the InChIKey. This works very well across databases, but only when the compound has a structure. Unfortunately, we also have thermodynamic information for so…