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improve/expand tests for FeaturizedAtoms, encoding #94

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rkurchin opened this issue Jun 30, 2021 · 2 comments
Open

improve/expand tests for FeaturizedAtoms, encoding #94

rkurchin opened this issue Jun 30, 2021 · 2 comments
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priority feature to add or bug to fix soon!

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@rkurchin
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They also probably need to be reorganized a bit in light of the addition of the FeaturizedAtoms type...
@rkurchin rkurchin added the priority feature to add or bug to fix soon! label Jun 30, 2021
@thazhemadam
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On a slightly related note, the documentation may also need some reorganization.

@rkurchin rkurchin changed the title better tests for FeaturizedAtoms, encoding, etc. improve/expand tests for FeaturizedAtoms, encoding, AtomGraph Jul 1, 2021
@rkurchin
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rkurchin commented Jul 1, 2021

renamed issue because realized we also need tests in the AtomGraph tests that the keyword arguments work. Currently those are only tested in the utils tests for graph-building, but then when a semicolon got lost in the AtomGraph constructor such that all keyword arguments accidentally became positional, it didn't break anything...

@thazhemadam thazhemadam changed the title improve/expand tests for FeaturizedAtoms, encoding, AtomGraph improve/expand tests for FeaturizedAtoms, encoding Mar 9, 2022
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