Get Atomic Property
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- Dominant language
- Python
- Stars
- 101
- Forks
- 40
- PR merge metrics
- No merged PRs in 30d
Description
Create a method inside MolGrid called get_atomic_property that takes in a atomic property as an array evaluated on the MolGrid.points and returns another atomic property of that array.
This method uses the aim_weights and MolGrid.indices in-order to get the atomic property.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start from the MolGrid implementation and inspect how aim_weights, MolGrid.points, and MolGrid.indices are currently used. Define the method's expected atomic-property shape and verify that get_atomic_property maps values evaluated on the points back to the corresponding atoms in index order.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100