Related Issues (20)
- implement a `get_dataset_config_names`
- add heat capacity dataset
- add xtb features
- Add 2D energy histogram
- models to benchmark HOT 2
- Add open-metal-sites featurizer
- PHImage: implement helper that maps pixel indices to birth/death/persistence
- text featurizer should also return numpy array
- add RCSR code to text description.
- update citation to Central Sci article
- Using RF code, or other non-CIF input, to calculate surface area HOT 6
- return indices for substructure in `PHImage`
- FileNotFoundError: [Errno 2] No such file or directory: 'network' HOT 3
- How do I change probe radius for sa? HOT 2
- Check conda installation HOT 3
- Example on BU HOT 2
- Update README with paper!
- ModuleNotFoundError HOT 1
- featurizer RACS() returns arrays containing NaNs HOT 2
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