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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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feat: interface thermal stability dataset
#411
kjappelbaum
closed
1 year ago
0
Replace range(len(...)) with enumerate(...)
#410
deepsource-autofix[bot]
closed
1 year ago
0
Use literal syntax instead of function calls to create data structure
#409
deepsource-autofix[bot]
closed
1 year ago
0
interface thermal stability dataset
#408
kjappelbaum
closed
1 year ago
0
in APRDF the limits upon smoothing are not meaningful
#407
kjappelbaum
closed
1 year ago
1
implement guest-centered APRDF
#406
kjappelbaum
closed
1 year ago
0
feat: implement host-guest featurizer
#405
kjappelbaum
closed
1 year ago
0
add building block featurizer documentation
#404
kjappelbaum
closed
1 year ago
0
add some wrapper that detects floating molecule ("guests") and featurizes framework and guest
#403
kjappelbaum
closed
1 year ago
0
make a full example that is runnable on colab
#402
kjappelbaum
closed
1 year ago
0
add imbalanced regression baseline
#401
kjappelbaum
opened
1 year ago
0
give options to block pockets for RASPA runs
#400
kjappelbaum
opened
2 years ago
0
chore: remove numpy version pin
#399
kjappelbaum
closed
2 years ago
0
check if we need the numpy version pin
#398
kjappelbaum
closed
2 years ago
1
in `Bench` also return the filename and not only the index
#397
kjappelbaum
opened
2 years ago
0
feat: implement dataset that only needs a dataframe
#396
kjappelbaum
closed
2 years ago
0
implement dataset that only needs a dataframe (and not the structures)
#395
kjappelbaum
closed
2 years ago
0
active `mypy` checks
#394
kjappelbaum
opened
2 years ago
0
chore: optimize CI
#393
kjappelbaum
closed
2 years ago
2
`test_phimage` fails sometimes in recent tests
#392
kjappelbaum
closed
1 year ago
1
fix: use new `to` syntax for saving with pymatgen
#391
kjappelbaum
closed
2 years ago
0
`to` syntax changed order of positional arguments in recent release
#390
kjappelbaum
closed
2 years ago
0
[WIP] refactoring
#389
kjappelbaum
closed
2 years ago
0
parallelize hash computation in datasets
#388
kjappelbaum
closed
2 years ago
0
add docs on how to create a custom Dataset
#387
kjappelbaum
closed
2 years ago
0
add EC-MOFs
#386
kjappelbaum
opened
2 years ago
0
docs: use conda on readthedocs
#384
kjappelbaum
closed
2 years ago
0
featurizer API documentation does not show up
#383
kjappelbaum
closed
2 years ago
2
bad defaults for datasets in Benchmark classes
#382
kjappelbaum
closed
2 years ago
0
add metainformation whether MOF is SBU MOF
#381
kjappelbaum
opened
2 years ago
0
chore: remove lint
#380
kjappelbaum
closed
2 years ago
0
remove the lint that is causing the failing tests
#379
kjappelbaum
closed
2 years ago
0
feat: implement SMARTS counter
#378
kjappelbaum
closed
2 years ago
0
new featurizer: SMARTS counter
#377
kjappelbaum
closed
2 years ago
0
new featurizer: `mol2vec` on BUs
#376
kjappelbaum
opened
2 years ago
1
pretty print fails for the `RDKitAdaptor` Featurizers.
#375
kjappelbaum
closed
1 year ago
0
add MOF synthesis dataset
#374
kjappelbaum
opened
2 years ago
0
add MOFs from Sauradeep
#373
kjappelbaum
opened
2 years ago
3
recompute all GCMC labels for all datasets?
#372
kjappelbaum
opened
2 years ago
0
Precalculated hashes do not correspond to the recomputed ones
#371
FMcil
opened
2 years ago
1
implement functional group distance descriptor
#370
kjappelbaum
opened
2 years ago
0
do we keep dataset objects immutable?
#369
kjappelbaum
opened
2 years ago
0
qmof dataset too short (?)
#368
kjappelbaum
closed
2 years ago
6
add chemical names to QMOF
#367
kjappelbaum
opened
2 years ago
0
add mofids to other datasets, too
#366
kjappelbaum
opened
2 years ago
0
Add `description` property and `data_dict` properties to the datasets
#365
kjappelbaum
opened
2 years ago
0
add documentation on how to implement new featurizers
#364
kjappelbaum
closed
2 years ago
0
add helper for adding custom data to datasets
#363
kjappelbaum
opened
2 years ago
0
Add densities to ARC-MOF datasset
#362
kjappelbaum
closed
2 years ago
1
move datasets to Zenodo
#361
kjappelbaum
closed
2 years ago
0
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