Classify the compounds into classes based on elemental composition
The spreadsheet should have data like following format with elements(carbon, hydrogen, oxygen, nitrogen, sulphur, phosphorous) and the number of atoms.
C H O N S P
4 6 3 0 0 0
5 10 2 0 0 0
4 8 3 0 0 0
7 8 1 0 0 0
Data output will be in a format which can be used to plot in a tool such as Origin.
Usage:
pip install -r requirements.txt
$ python elemental_composition.py -h
usage: main.py [-h] [-i INPUTFILE]
Molecular characterization
optional arguments:
-h, --help show this help message and exit
-i INPUTFILE, --inputfile INPUTFILE
Input Excel file
For Biochemical Classification
python biochemical_classification.py -h
usage: biochemical_classification.py [-h] [-i INPUTFILE]
Biochemical Classification
options:
-h, --help show this help message and exit
-i INPUTFILE, --inputfile INPUTFILE
Input Excel file