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Hello,
Is it possible to also upload the scripts you used to train this model?
Kind regards
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**_This is a brainstorming issue._**
I will apply for funding to get a research software engineer to work full-time on matchms (and the matchms eco-system) for 2-3 years.
Obtaining such funding ob…
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I ran the file on the OPLSAA force field for n-hexadecane.However, there are a few questions that I am not quite sure about. Firstly, regarding the creation speed, the annotation is 300K, but the actu…
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**Is your feature request related to a problem? Please describe.**
A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
**Describe the solution you'd like**…
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**Describe the bug**
The toolkit molecule `to_qcschema` exports to a schema that represents a QCArchive molecule, however the corresponding `from_qcschema` actually wants an Entry object, which has t…
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**Describe the bug**
A clear and concise description of what the bug is.
~Checking molecule equality for molecules with dummy atoms raises an error because the equality check first checks the hill…
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Eric Hermes @ehermes would like, in order to test Sella, would like labeled adjacency lists for each (important) reaction.
rwest updated
5 years ago
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Hi,
Thank you for the great tool. I want to use an ONT long-read to assemble the mtDNA of _Spirodela polyrhiza_. I have the following error. How can I change the option of PMAT to pass the error m…
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I'm opening this issue to capture thoughts on a small library and CLI tool to aid QCArchive dataset submission for Open Force Field projects.
I'm thinking the library can do something like this:
…
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Hey,
Kekule.js is amazing and I'm wondering why haven't come across it earlier. Thank you for creating and maintaining Kekule.js!
The procedure mentioned [here ](http://partridgejiang.github.io/Ke…