# name:   readme_scaffold_seeker.txt
# author: nbehrnd@yahoo.com
# date:   2021-05-06 (YYYY-MM-DD)
#
#
This folder contains the files

+ plate_abc01.txt
+ plate_abc02.txt
+ plate_abc03.txt
+ raw_library.smi
+ raw_library_analysis.txt
+ readme_scaffold_seeker.txt
+ scaffold_seeker.py

Each "plate file" simulates a molecular library for a screening plate.
Generated with and eventually exported by DataWarrior (version 5.5.0,
native installation in Linux Debian 11 / bullseye, branch testing),
each plate contains at least two Murcko scaffolds these "test compounds"
share with each other.

File "raw_library.smi" simulates a .csv input file to report about all
three plates, and their individual compounds.  It is derived from the
plate files, but additionally contains an indicator about the specific
plate and an address about the compound's location on said plate.  It
currently is the only format accepted by script scaffold_seeker.py.

File raw_library_analysis.txt showcases the permanent record written
by the script.

END
