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darkreactions / ESCALATE_report

Transform experimental data into ML ready datasets!
http://escalation.sd2e.org/
MIT License
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Review of column names generated during cranks #65

Open vshekar opened 4 years ago

vshekar commented 4 years ago

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_organic0 prepended and _std appended for some columns
  6. Missing VanderWaalsSurfaceArea. Others missing too? Maybe do a diff between previous versions?
jschrier commented 4 years ago

_feat_VanderWaalsSurfaceArea has been renamed to _feat_0_organic_asavdwp_std

jschrier commented 4 years ago

_feat_ASA appears to be missing

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