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We predicted the structure of PDB ID 8A8C both on the server and locally.
The predicted structure was quite similar to the actual crystal structure, but we encountered problems with the confidence sc…
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### Colocar um resumo ou as partes mais importante do abstract (4 linhas máx.) dos seguintes artigos:
- [ ] _P. Zhou et al., A pneumonia outbreak associated with a new coronavirus of probable bat o…
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For example "within( 3, 12:A )" to select all atoms with 3 angstrom of residue number 12 in chain A. Depends on fast distance calculations (#76).
arose updated
5 years ago
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[Ruiter, Anita de, and Chris Oostenbrink. “Advances in the Calculation of Binding Free Energies.” *Current Opinion in Structural Biology* 61 (2020): 207–12.](https://doi.org/10.1016/j.sbi.2020.01.016)
cramg updated
3 years ago
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This UI was proposed:
https://slack-files.com/T01JPHYBFGF-F01NRMZ06G4-1d48ae0770
It seems a good idea, and it looks good. Images are already downloaded for the network, and the SMILE for each mo…
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The Moleculenet publication has accomplished much in terms of having standardized problems for supervised learning over chemical structures. However over the past couple of years we have seen some ba…
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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
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Hi ChEBI,
ChEBI provides links to UniProt in the section "Automatic Xrefs". Would you consider changing the way these are generated, in order to make use of ChEBI annotations in UniProt?
As far…
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> The `Perses` heavily depends on the `openeye`. I do not have the license of `openeye`. Could it be replaced by the open-source packages e.g. `rdkit`, `openbabel` et al?
Replacing OpenEye toolkit …