I updated the thermomlcnts.py and diversitychk.py scripts (changes appear in 'Python' directory) to apply all possible filter combinations (interesting mixture and Chris's diverse list) to the four main data point count sheets I started with (those with '_all' title appendage).
The changes and new csv appear in the 'Initial Molecule Choices' directory. The README.md file in the 'Initial Molecule Choices' directory has also been simplified and updated for clarity of what is in each csv.
I'll post an Issue later tonight regarding where (and with what molecules) we should start and ask for input from the rest of the group.
I updated the thermomlcnts.py and diversitychk.py scripts (changes appear in 'Python' directory) to apply all possible filter combinations (interesting mixture and Chris's diverse list) to the four main data point count sheets I started with (those with '_all' title appendage).
The changes and new csv appear in the 'Initial Molecule Choices' directory. The README.md file in the 'Initial Molecule Choices' directory has also been simplified and updated for clarity of what is in each csv.
I'll post an Issue later tonight regarding where (and with what molecules) we should start and ask for input from the rest of the group.