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Review of column names generated during cranks #65

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vshekar opened this issue Jul 2, 2020 · 2 comments
Open

Review of column names generated during cranks #65

vshekar opened this issue Jul 2, 2020 · 2 comments
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@gcatabr1 @vshekar

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@vshekar
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vshekar commented Jul 2, 2020

This issue is raised to keep track of column names for crank 0057. There may be explanations for them in documentation or code, but listing them out just in case.

  1. Amine names are all lower case in column names
  2. ExpVer -> expver, _rxn_PreheatTemperature_C -> _rxn_preheattemperature_c
  3. Not all columns are lowercase e.g. _rxn_temperatureC_actual_bulk
  4. All feat columns are lower cased
  5. feat_organic_0 prepended and _std appended for some columns
  6. Missing VanderWaalsSurfaceArea. Others missing too? Maybe do a diff between previous versions?
@jschrier
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jschrier commented Jul 2, 2020

_feat_VanderWaalsSurfaceArea has been renamed to _feat_0_organic_asavdwp_std

@jschrier
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jschrier commented Jul 2, 2020 •
edited

_feat_ASA appears to be missing

get this from cxcalc via: molecularsurfacearea -t ASA -H 3.0

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@gcatabr1 @vshekar @jschrier