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https://github.com/d3b-center/medullo-classifier-package can now work as a single sample predictor -- we need to include it as a comparison method and understand its functionality
Once Single Sampl…
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While implementing certain filter from certain commercial molecular modeling toolkit in RDKit, I noticed that the member limit for SMARTS-pattern [r] is a bit low.
To invoke error,
from rdkit imp…
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Rhea is an unusual resource in that each entry is, in fact, seems to be a reaction. The underlying concepts behind each reaction are chemical compounds, primarily indexed in CHEBI. It could perhaps be…
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### Summary
I would like to propose the development of a new feature to implement a reactive force field in the existing codebase. By incorporating reactive force field capabilities, the code would b…
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Jorgensen WL and Schyman P, "Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents, JCTC 8, 3895-3901, 2012
... should it be done with probe preparation? (w…
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Requirements for sequence (genomic / proteomic) features describing associations detailed in #1.
Proposal:
features must include:
* one feature type (SO term, as applicable)
* type must be as…
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This project should have a reasonable distinction between itself and [MDT](https://github.com/Autodesk/molecular-design-toolkit). Right now it seems to be arbitrary. Maybe the right way to divide th…
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we need a basesection that handles solutions. That means adding Components to CompositeSystem by volume and weight. E.g.:
```
Solution 1:
- 0.1004 g (NH4)2HPO4
- 20 ml H2O
```
So far we …
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### 🚀 The feature, motivation and pitch
I'd like to implement the paper [Geometry-enhanced molecular representation learning for property prediction](https://www.nature.com/articles/s42256-021-00438-…
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**Submitting author:** @jpotoff (Jeffrey Potoff)
**Repository:** https://github.com/GOMC-WSU/MoSDeF-dihedral-fit/
**Branch with paper.md** (empty if default branch):
**Version:** 0.0.3
**Editor:** @p…