Set demerit threshold

[dence]

Hi, I'd like to get the demerit score for all the input smiles strings. Basically, I'd like to remove the cutoff threshold for output.

In the README.md file, it says, "For details adjusting the settings, see the program's documentation". I can't find any commandline option in documentation.md or in the Lilly_Medchem_Rules.rb file where the threshold can be adjusted.

Is that something that I can set on the command-line?

[nbehrnd]

@dence From limited code archeology, my speculation is that the rules around the critical threshold reside in the C/C++ files. In file /Molecule/iwdemerit.cc for example contains dozens of functions around demerit and the structure related demerits ("butyl, pentyl, hexyl, heptyl, and cyclohexyl group in a molecule equate 10, 25, 50, 100, and 170" README.md
mentions likely compose from file Molecule/substructure_demerits.cc.

Indeed, running the program in a pattern like

ruby Lilly_Medchem_Rules.rb -v input.smi > okmedchem.smi

to enable the verbose mode does not automatically yield a report about all molecules submitted .and. their assigned demerits either (even if, with the set of rules applied, these would be considered as good enough to enter okmedchem.smi).