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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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### Summary
Several use-of-uninitialised-memory bugs have been found after testing one of the harnesses provided on the OSS-Fuzz repository (inchi_input_fuzzer).
During our tests we found:
1. c…
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Is there a reason why reactions that only contain no-structures are sometimes handled differently?
For example, an ‘empty’ RInChI with the no-struct flag is returned for this rxn file (RInChI=1.00.…
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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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I have been using both the `rcdk` and the `rinchi` packages in my work. Thank you for creating them. The other day I decided to download the latest version of the `rcdklibs` package. I encountered a p…
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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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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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We're not running invariance tests on `alpine` due to problems with (`pip`) installing RDKit (https://github.com/IUPAC-InChI/InChI/blob/261682f1c3f4d45d6f159ae6d9bd259699ab18f8/.github/workflows/ci.ym…
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Hi ChEBI team,
based on https://github.com/ebi-chebi/ChEBI/issues/4364 I decided to run some queries on ubergraph to check for more potential duplicates. I've spot checked a few terms from the quer…