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Spectra are referenced incorrectly for index is incompatible with ms_run id_format.
id_format is defined as "scan number only nativeID format"
https://github.com/HUPO-PSI/mzTab/blob/master/exam…
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Hi,
Thank you for your nice formula!
However, it gets stuck at this step, hope you can help:
```
==> cmake -DCMAKE_C_FLAGS_RELEASE=-DNDEBUG -DCMAKE_CXX_FLAGS_RELEASE=-DNDEBUG -DCMAKE_INSTALL_…
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@wandadars - I think the InChI for R-1233zd(E) should be "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+" instead of "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H". Otherwise all the InChI keys match those i…
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If an invalid InChI gets passed to Open Babel, Open Babel throws a `std::logic_error` exception, which causes the girder server to terminate. The output from the girder server is as follows:
```
t…
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If a compound name ends in ' acid', the resolve structure tool does not find any structure, but removing the part of ' acid' it works.
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Since either a local db or a metfrag db has to be chosen this shoud be realised with a conditional.
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We must re-state our ML idea on our data/ molecular fingerprints real soon.
Hopefully, we can shape it up by this weekend.
Let's put some information on this issue so that it is easy for us to fol…
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When I run the test suite with:
```shell
JAVA_HOME=/usr/lib/jvm/java-8-openjdk-amd64 mvn -Dmaven.test.failure.ignore=true install
```
One of the cdk-inchi modules hangs, with a pristine master…
egonw updated
5 years ago
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More issues found by IntelliJ IDEA static analyzer. This time: mismatched writes and reads of mutable objects.
1. org.openscience.cdk.interfaces.AbstractPolymerTest#testToString
```java
Map monom…
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### Description
I want embed the software REFPROP Version 10 into excel2016, so that I can obtain the results after I entered the command such as =Density("water","TP","SI",300,1) in the Excel’s ce…