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I haven't seen any updates for so long. Are the developers still working? Or they switched to a new site other than GitHub?
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I am currently updating our workflows with OpenMS 2.3 nodes.
Making OpenMS nodes using KNIME SDK and GenericWorkflowNodes by following our github wiki page works quite well.
Here are the remaini…
enetz updated
6 years ago
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https://gist.github.com/idontgetoutmuch/597bcbe396a2598887542d35671fc72e
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I think it would be great to distribute OpenFermion with some more preloaded molecule files. Of course, one of the great things about OpenFermion is that one can use our Psi4 and PySCF plugins to gene…
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currently the "special" amino acid "X" has a mass of zero which leads to problems when used as an internal residue since OpenMS assumes that amino acids get hydrolized and loose the mass of H2O when b…
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Testing later modules like ET and EE takes a long time because you have to go thru the whole program. It'd be nice to have an aggregated proteoforms list/file we could quickly access to test these som…
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Hey there
First of all, great job on this project. I don't want be a pedant, and I realize this is an _introduction_ to _chemistry_ and not a graduate level particle physics course, but when you brin…
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when I use the doi-utlils-add-bibtex-entry-from-doi, I get the messages: "Contacting host: dx.doi.org:80
doi-utils-doi-to-bibtex-string: Wrong type argument: integer-or-marker-p, nil" . What's the ma…
liuzy updated
7 years ago
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```python
import spglib
# Water molecule in a box
vecs = [[3.68678289, 0., 0.], [0., 2.53729961, 0.], [0., 0., 2.]]
coords = [[0., 0., 0.],
[0.22876069, 0.21176057, 0.],
[0…
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`cymbalum` was a temporary initial name for this project. I need ideas for a better name, which must be
- not too long, to be usable as name for a command line tool;
- easy to search in google, thus n…