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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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> Numeric styles (such as IEEE) have citations numbered in the order of appearance in the document.
> Each citation number should be enclosed in square brackets on the same line as the text, before a…
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The [CML Schema](http://www.xml-cml.org/examples/schema3/) requires that the file has a \ root element.
See [Minimal Molecule](http://www.xml-cml.org/examples/schema3/molecular/minimal-molecule-1.htm…
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Hi everyone,
I'm the latest addition to the SCOPE research group, having just started my Master of Philosophy at the University of Sydney with A/Prof Alice Motion and A/Prof Siegbert Schmid.
T…
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- Click [here](https://github.com/Pioneer-Valley-Open-Science/pioneer-valley-open-science.github.com/wiki) to navigate back to the [PVOS wiki home page](https://github.com/Pioneer-Valley-Open-Science/…
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Hi, thanks for the great project. I'm attempting to load the latest Unimod XML file into Postgres using pyteomics and have encountered a few errors that I've attempted to solve along the way. I've doc…
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Hi,
When I use RXN4ChemistryWrapper, I can get "response" and "results" correctly, and "create_synthesis_from_sequence" is also correct. But then when I use "get_node_ids" and "get_reaction_setting…
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The scrapped 2017 orgs projects.
```
{
"52°North Initiative for Geospatial Open Source Software GmbH": 1,
"AboutCode": 4,
"AerospaceResearch.net": 6,
"aimacode": 4,
"Amahi": 3,
"AO…
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Using the following code:
```"""An example of how to create a FileInput object for a QC Program."""
from pathlib import Path
from qcio import FileInput, Structure
from qcop import compute
…
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