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correcting cli --report option 'dg-raw' to 'raw' #169

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Merged
mikemhenry merged 2 commits into from
Oct 10, 2024
Merged

correcting cli --report option 'dg-raw' to 'raw' #169

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5c8eac7
correcting cli --report option 'dg-raw' to 'raw'
atravitz Oct 10, 2024
7a77eb1
Merge branch 'main' into fix_dg_raw_typo
mikemhenry Oct 10, 2024
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2 changes: 1 addition & 1 deletion rbfe_tutorial/cli_tutorial.md
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Original file line number Diff line number Diff line change
Expand Up @@ -287,7 +287,7 @@ reported are controlled by the `--report` option:
uncertainty from DDG replica averages and standard deviations.
* `ddg` reports pairs of `ligand_i` and `ligand_j`, the calculated
relative free energy `DDG(i->j) = DG(j) - DG(i)` and its uncertainty.
* `dg-raw` reports the raw results, giving the leg (`vacuum`, `solvent`, or
* `raw` reports the raw results, giving the leg (`vacuum`, `solvent`, or
`complex`), `ligand_i`, `ligand_j`, the raw `DG(i->j)` associated with it.


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2 changes: 1 addition & 1 deletion showcase/openfe_showcase.ipynb
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Expand Up @@ -1816,7 +1816,7 @@
"\n",
"`ddg` reports pairs of ligand_i and ligand_j, the calculated relative free energy DDG(i->j) = DG(j) - DG(i) and its uncertainty.\n",
"\n",
"`dg-raw` reports the raw results, giving the leg (vacuum, solvent, or complex), ligand_i, ligand_j, the raw DG(i->j) associated with it."
"`raw` reports the raw results, giving the leg (vacuum, solvent, or complex), ligand_i, ligand_j, the raw DG(i->j) associated with it."
]
},
{
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