Issues · Chemellia/ChemistryFeaturization.jl · GitHub

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make `featurization` in `FeaturizedAtoms` a `const` once Julia 1.8 is released

good first issue

#137

· thazhemadam opened

on Mar 8, 2022

Using strings to create Featurizations via GraphNodeFeaturization doesn't work with things other than ElementFeatureDescriptors

#129

· Boxylmer opened

on Dec 2, 2021

PyCall may be a CI hurdle

#108

· DhairyaLGandhi opened

on Jul 21, 2021

move `output_file_path` to positional arguments in `AtomGraph` constructor from file

#107

· rkurchin opened

on Jul 19, 2021

improve/expand tests for FeaturizedAtoms, encoding

#94

· rkurchin opened

on Jun 30, 2021

custom broadcast for featurize

#93

· rkurchin opened

on Jun 30, 2021

make a `validate_features` function

#88

· rkurchin opened

on Jun 23, 2021

some `ElementFeature` convenience functions

good first issue

#71

· rkurchin opened

on Jun 4, 2021

finish updating WeaveModel-related stuff for restructure

#70

· rkurchin opened

on Jun 4, 2021

Use Intervals.jl in onehot-decode

#65

· rkurchin opened

on May 21, 2021

Coulomb Matrix featurization

#64

· rkurchin opened

on May 20, 2021

rdkit deps via RDKitMinimalLib

#60

· rkurchin opened

on May 6, 2021