yoshida-lab/XenonPy
XenonPy is a Python Software for Materials Informatics
Jupyter NotebookBSD-3-Clause
Issues
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Community Maintained Verison of `mordred`
#270 opened by JacksonBurns - 11
HTTPError: status_code: 502, Server did not responce
#252 opened by remseven - 1
MDL().version connection error
#266 opened by kcdebendra - 1
Need access to some pretrained models
#267 opened by Grandgrv - 34
Cannot access MDL server
#210 opened by ISkWW-Z3 - 0
Confirming atomic radius/volume data
#269 opened by egsutherland - 0
- 14
'NGram' object has no attribute '_sample_order'
#251 opened by rnaimehaom - 9
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- 5
Is there any documentation for units?
#245 opened by AcylSilane - 5
NGram and iQSPR errors in XenonPy 0.5.1
#231 opened by bcanault - 2
Xenonpy_Issue_scipy_dependency
#250 opened by deepakorani - 1
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Example notebooks
#197 opened by knobeee - 0
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Update NGram table index
#178 opened by stewu5 - 8
Compounds not found in Material Project
#224 opened by alejagd - 2
- 2
import xenonpy permission error
#202 opened by tonosunn-dn - 0
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Error message mistake in splitter initialization
#203 opened by stewu5 - 0
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Let Splliter support python list
#194 opened by TsumiNa - 0
KeyError message during importing xenonpy
#165 opened by yutaoki - 3
BaseDescriptor does not have feature_labels
#211 opened by stewu5 - 5
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DataLoader problem: shape of pd.Series (x, ) did not automatically reformat to (x, 1)
#189 opened by stewu5 - 0
BaseDescriptor bug: featurizers option in Fingerprint class matches subset of string
#188 opened by stewu5 - 0
Update error message in preset
#176 opened by stewu5 - 0
bug in set_para for NGram
#154 opened by stewu5 - 0
bug in set_para for BaseDescriptor
#153 opened by stewu5 - 0
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- 4
How to use R model?
#138 opened by iino0918 - 0
BayesianRidgeEstimator.fit dropna issue
#126 opened by stewu5 - 0
minor bugs found when using frozen featurizer in iQSPR
#122 opened by stewu5 - 0
Parallelize NGram training
#98 opened by stewu5 - 0
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- 6
Cannot download pre-trained models
#129 opened by yutaoki - 2
data elements not exist
#135 opened by wallian - 0
[WIP] Implement Neural Message Passing interface
#118 opened by TsumiNa - 0
Change default file extension in Dataset
#107 opened by TsumiNa - 0
Add default save function to Dataset class
#108 opened by TsumiNa