fmp2excel.py Command Help
Command: $SCHRODINGER/run fmp2excel.py
usage:
Description:
This will convert a pickle from an FEP graph to an Excel (xlsx)
file. When given -cycle-closure argument, this will also run the cycle closure
analysis and compute summary statistics for the graph.
To run for a single pickle:
$SCHRODINGER/run -FROM scisol fmp2excel.py in.fmp
Output is in.xlsx
To run for multiple files, output to a single file:
$SCHRODINGER/run -FROM scisol fmp2excel.py -o out.xlsx -combine in1.fmp in2.fmp
Output is out.xlsx. For this case, the input file names are
included in the first column, and additional statistics are
also computed.
positional arguments:
fmp fmp files to analyze
options:
-h, --help show this help message and exit
-o OUTPUT root name for output
-combine output a single xlsx file for all systems
-csv output csv files instead of xslx
-cycle-closure Apply cycle closure calculation to the specified graph(s)
before generating output spreadsheet