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## FEATURE DESCRIPTION
### Feature Inspiration
HMDB is a very useful database of human metabolites, however, researchers sometimes measure or infuse compounds that are not considered naturally…
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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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The purpose of the `compound` table:
1) contain a unique entry for one compound
2) allow to group e.g. multiple MS2 spectra to a single entity.
The question however is how to define a compound. W…
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Is there a binary for the Apple M1?
PS Much appreciated that you moved this project to GitHub now 🙂
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The newer Apache JENA (cdk-iordf) version pulls in a lot of dependencies which ultimately means our "cdk-bundle" size is nearly double. A neat trick to work out where bloat is coming from is to create…
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I hope that the error I'm encountering actually belongs to this area. However, I don't know where else to discuss it.
I tried to compile the OpenBabel source code myself under Visual Studio 2022. Aft…
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Hello everyone,
My name is Ryan Macdonald and I am on placement with Mat Todd until Christmas, this project will be a part of my MChem degree at the University of Southampton. I am working on OSM s…
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Using the CDK (Chemistry Development Kit), which uses a JNA library to the InChI native code library, ABCL fails to find the native code library when it is contained in a jar. If I put the dylib in /u…
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```
CMD> inchi-1.exe INPUT_10_inchi.txt /InChI2InChI
InChI version 1, Software v. 1.07 (inchi-1 executable)
Windows 64-bit Build (MS VS 2017 or later) of Jul 16 2024 16:25:04
Opened log file 'IN…
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Hello,
When I am cleaning the massbank data, I found that:
## (1) Confusing name records
In **MSBNK-ACES_SU** institute provided datasets, there are suspicious data records. They provided two …