ENH: Add support for polyatomic core anchors #259
Merged
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Outdated suggestions cannot be applied.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.
closes #255, cc @juliette1996
Add support for poly atomic core anchors such that the likes of, e.g., acetate-passivated cores can be supplied as input cores, the acetate in this case being replaced with actual ligands.
Among others this includes the new
core.optional.allignment = "anchor"
option, which can be used for defining core vectors based on those from polyatomic core anchors.Examples
Example involving an acetate anchor.