Adding structured datasets for detailed performance characterization #104
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Distinct classes of molecules present different challenges for computing assembly indices. Here we add two new data sets, one composed entirely of fused rings, and one composed entirely of tree-like molecules. Both datasets contain only hydrocarbons (e.g. there are no heteroatoms), and they contain only single or double bonds.
The fused ring molecules are selected from an existing dataset: https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp01027b
The tree-like molecules are derived from the properties of fused ring molecules. For each fused-ring molecule we construct a tree-like molecule with the same number of bonds and the same share of single vs double bonds.
This PR contains the scripts required to generate the data and the files themselves.
There are additional molecule classes that could be of interest once we have benchmarks on these data.