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On behalf of the Aerosol and Chemistry Model Intercomparison Project for CMIP7, I would like to propose standard names for a number of variables for which no standard name currently exists. These are …
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2. UMAP clustering using TF-IDF values for all GO terms
- [ ] Biological process
- [ ] Molecular function
- [ ] Cellular component
- [ ] for all data
- [ ] top/bottom 100 subset
3. Measure…
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# Description
Currently most of the tutorials in Qiskit Nature deal with solving problems in quantum chemistry, and they are very much tied to the use of molecular Hamiltonians, and quantum chemistry…
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- MDFP (https://pubs.acs.org/doi/10.1021/acs.jcim.6b00778), a package for extracting features from molecular dynamics trajectories, which can be used for machine learning applications.
- LigGrep (htt…
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I like the cat illustrations you created for the GSoC blog posts. Can I remix them for a molecular modeling workshop?
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There are a number of unsats in OMIT (2494), mostly I think due to the fact that miRNA is classified both as small_regulatory_ncRNA (which is is generically dependent continuant), and 'non-coding RNA'…
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Hi all,
I detected a potential bug. SES surface (Solvent excluded surface) looks exactly the same as the SAS (solvent accessible surface). Reproducible in http://nglviewer.org/ngl/ molecular surfac…
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## 🚀 Feature
Addition of the DUD-E, a database of useful decoys, to DeepChem repository.
http://dude.docking.org
Paper: https://pubs.acs.org/doi/abs/10.1021/jm300687e
## Motivation
A dat…
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`Activity` could represent a particular Molecular function that participates or that is targeted in the causal statement. This information seems to be important when highlighting causality between ent…