Commit caa949f

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Merge pull request #21 from JacksonBurns/fix/overlap-nb

change overlap notebook to use inchi and re-run with latest drops

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+46801

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lines changed

paper
- data
  - utils.py
- figures
  - solprop_extrapolation.ipynb

2 files changed

+46801

-27

lines changed

`‎paper/data/utils.py`

+1-1

-Original file line number
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 from rdkit import Chem
 DESCRIPTOR_COLUMNS: list[str] = ["solute_" + d for d in ALL_2D] + ["solvent_" + d for d in ALL_2D]
 -DROP_WATER = False
 +DROP_WATER = True
 def get_descs(src_df: pd.DataFrame):

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