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**Project description**
AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the prote…
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Add functions to
- parse molecular formula to `list` and back
- create formula of an adduct based on neutral formula and adduct definition
- check if one formula is contained in another
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Can Ontologizer report the GO enrichment in three categories: (1) Molecular Function (2) Biological Process (3) Cellular component. Currently, entire results are reported as one single list.
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[H5MD](http://nongnu.org/h5md/h5md.html) is a specification for an output format used for storing results from molecular dynamics simulations. It describes the layout (groups/datasets and attributes) …
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Hi, I am Adesh Baral. I am a graduate (Masters) student here at Department of Biochemistry and Molecular Biology. I am also working as a Research assistant in Jan Lab.
I am in STAT 545 class to lear…
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See
https://groups.google.com/forum/#!topic/indigo-bugs/T3_KERMGYho
For molecular structures with more than 5 components the procedure shows poor performance. Initial solution might be to calculate c…
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(moved from comment in review of #2)
It would be really good to have some high level information about each role captured somewhere. I think about who is going to use this and think that it would b…
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I recently downloaded v1.0.3 for the purpose of animating frequencies of output files in addition to programs like Molden and GaussView, and I cannot open anything. I've tried Gaussian 09 output file…
cryos updated
8 years ago
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### Describe the workflow you want to enable
For multioutput problems, all-zero label columns (or in general constant label columns) can sometimes happen, for example when using cross-validation. Mos…
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See here for example:
https://github.com/UC-Davis-molecular-computing/scadnano-python-package/blob/b6cd6984c66e766b20b5a7a34654d3ca3fba42bf/.github/workflows/release.yml#L27-L43