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kjappelbaum
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mofdscribe
An ecosystem for digital reticular chemistry
https://mofdscribe.readthedocs.io/en/latest/
MIT License
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fix: unit correction
#461
FMcil
closed
2 months ago
2
topology featurizers debug
#460
XiaoqZhang
opened
3 months ago
2
feat: loading featurizer
#459
FMcil
opened
1 year ago
3
docs: update subpackage structure
#458
kjappelbaum
closed
1 year ago
0
featurizer RACS() returns arrays containing NaNs
#457
mehradans92
opened
1 year ago
2
ModuleNotFoundError
#456
mehradans92
closed
1 year ago
1
Update README with paper!
#455
Andrew-S-Rosen
opened
1 year ago
0
Example on BU
#454
LTJer
opened
1 year ago
2
Check conda installation
#453
kjappelbaum
opened
1 year ago
3
fix: removing deprecated np.float
#452
FMcil
closed
1 year ago
0
How do I change probe radius for sa?
#451
KP-303
opened
1 year ago
2
FileNotFoundError: [Errno 2] No such file or directory: 'network'
#450
KP-303
opened
1 year ago
3
feat: output substructure dataclass
#449
kjappelbaum
opened
1 year ago
0
return indices for substructure in `PHImage`
#448
kjappelbaum
opened
1 year ago
0
Using RF code, or other non-CIF input, to calculate surface area
#447
KP-303
closed
1 year ago
6
feat: PHImage: implement helper that maps pixel indices to birth/death/persistence
#446
kjappelbaum
closed
1 year ago
0
update citation to Central Sci article
#445
kjappelbaum
opened
1 year ago
0
feat: add RCSR code to text description and return numpy array
#444
kjappelbaum
closed
1 year ago
0
add RCSR code to text description.
#443
kjappelbaum
closed
1 year ago
0
text featurizer should also return numpy array
#442
kjappelbaum
closed
1 year ago
0
feat: implement "text" featurizer
#441
kjappelbaum
closed
1 year ago
0
implement "text" featurizer
#440
kjappelbaum
closed
1 year ago
0
PHImage: implement helper that maps pixel indices to birth/death/persistence
#439
kjappelbaum
closed
1 year ago
0
Add open-metal-sites featurizer
#438
kjappelbaum
opened
1 year ago
0
models to benchmark
#437
kjappelbaum
opened
1 year ago
2
Add 2D energy histogram
#436
kjappelbaum
opened
1 year ago
0
add xtb features
#435
kjappelbaum
opened
1 year ago
0
add heat capacity dataset
#434
kjappelbaum
opened
1 year ago
0
implement a `get_dataset_config_names`
#433
kjappelbaum
opened
1 year ago
0
note in docs that error handling paradigm is different from matminer
#432
kjappelbaum
opened
1 year ago
0
use featurizer name in feature name of all featurizers
#431
kjappelbaum
opened
1 year ago
4
add `COF` presets for featurizers that aggregate over atom types
#430
kjappelbaum
opened
1 year ago
0
in featurizer cards link to API docs
#429
kjappelbaum
opened
1 year ago
0
extend `CoRE` dataset
#428
kjappelbaum
opened
1 year ago
0
consider using `MOF` in conftest
#427
kjappelbaum
opened
1 year ago
0
add version pin on sklearn
#426
kjappelbaum
opened
1 year ago
0
QMOF dataset has scaffold hash that is `None`
#425
kjappelbaum
opened
1 year ago
0
seed changelog
#424
kjappelbaum
opened
1 year ago
0
add GPT-3 models to leaderboard
#423
kjappelbaum
opened
1 year ago
0
BREAKING CHANGE: `mof` interface, Graph featurizer, more BU featurizers
#422
kjappelbaum
opened
1 year ago
1
[BRAINSTORM] refactor to use `MOF` objects as inputs
#421
kjappelbaum
opened
1 year ago
1
make lru cache sizes customizable
#420
kjappelbaum
opened
1 year ago
0
add node dimensionality featurizer
#419
kjappelbaum
opened
1 year ago
0
Tracking Issue refactor into site featurizers
#418
kjappelbaum
opened
1 year ago
0
add moftransformer to leaderboard
#417
kjappelbaum
opened
1 year ago
2
implement grid RDF
#416
kjappelbaum
opened
1 year ago
1
change default logging level to `info`
#415
kjappelbaum
closed
1 year ago
0
change default logging level to `info`
#414
kjappelbaum
closed
1 year ago
0
fix: print for the `RDKitAdaptor` Featurizers.
#413
kjappelbaum
closed
1 year ago
0
make a full example that is runnable on colab
#412
kjappelbaum
closed
1 year ago
0
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