Farnaz Heidar-Zadeh
Farnaz Heidar-Zadeh
**Post - PR #135:** - [x] 93% Test Coverage (missing lines are 75-78, 240, 249, 314, 319, 384) - [x] Fix formula https://github.com/theochem/DiverseSelector/blob/main/DiverseSelector/diversity.py#L86 - [x] `gini_coefficient`: Rename argument name `a`...
To be discussed in the next meeting: - [ ] The algorithm never attempts to select exactly the requested `size` subset. Review when `selected` is returned. - [ ] Add...
@maximilianvz, can you please revise the `method.dissimilarity` based classes to match the [`DirectedSphereExclusion`](https://github.com/theochem/DiverseSelector/blob/main/DiverseSelector/methods/partition.py#L47) class in terms of variable names and docstring format/wording?
**Update:** We decided not to include any wrappers to support the functionality in other packages (reason: additional overhead and unnecessary dependency), instead, we showcase how our package works with other...
@marco-2023, please: - [x] Rename https://github.com/theochem/Selector/blob/main/selector/similarity.py to `measures/similarity.py` - [x] Move `diversity.py` and `convertor.py` to the `measures` module. - [ ] Implement any similarity measure and test your heart desires...
I leave a note here, as this PR #137 is already merged. Before this issue can be closed: - The `modified_tanimoto` still needs to be finalized by @FarnazH. - The...
@marco-2023, I am wondering whether the content of this notebook should be added at the beginning of the https://grid.qcdevs.org/pyapi/grid.onedgrid.html module (as a string). This will be like the algorithms described...
@Ali-Tehrani does this need to be dusted off after the cubic grid is merged? If not, is it ready to be reviewed?