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In order to facilitate processing by unrelated suites, arrays of constituents (e.g., a Volume Mixing Ratio (VMR) array) must be accompanied by an array of constituent properties where each element of …
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Dear @peastman
This is a follow-up on https://github.com/openmm/openmm-ml/issues/18
I have moved my workings on Atomic Cluster Expansion to this repo and have made significant progress, but also…
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### What is the title of the roadmap you are submitting?
Roadmap to Bioinformatics
### Roadmap Link
# Bioinformatics Roadmap
**0. Why Bioinformatics?**
- **What is Bioinformatics?** Bioinfo…
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If you want to become a reviewer for ReScience, please post your information here. The format is:
```
[name](github account link)
Scientific expertise - Language expertise
ORCID: [xxxx](http…
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This looks cool, a GPU based powder toy would make it run so much faster.
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This is a part of #167.
Let's use this PR as a spec, following the mozilla OpenDesign request template, w/ suggestions, debate, etc. in comments here:
## Goal:
[What you'd like created]
## …
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Hello
This is maybe not an issue, but merely an issue for my usage, I don't know.
It tested both packages on this matrix (a stoechiometry matrix):
```
m =
[0 0 2 0 0 2 0 2;
0 0 2 0 0 0 2 …
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Please comment here with the day you wish to present, the name of the software (linked to the website), and a sentence or two about what it does. Please make your repository public [1] and link *your*…
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Scripts:
```bash
Unidock --receptor 1ipb_protein_only.pdbqt \
--ligand_index ligands.idx \
--reference ligands/M7G.sdf \
--scoring vina \
--center_x 10.671 \
…
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…