There's a list of precursor chemicals and their computed properties, as determined by a program. The list of metabolites also got their properties computed. The list of metabolites isn't the same length as the list of precursors, also, they are not in order. Not all precursors are metabolized, and some form multiple metabolites.
Identity | Properties |
---|---|
Chem 1 | properties |
Chem 2 | properties |
... | ... |
Meta 1 | properties |
Meta 2 | properties |
... | ... |
I have a table which shows the which chems are metabolized into what metabolites.
Chemical | Enzyme | Metabolite |
---|---|---|
Chem 1 | Enz 1 | Meta 1 |
Chem 1 | Enz 2 | Meta 2 |
Chem 3 | Enz 1 | Meta 3 |
... | ... | ... |
I want to map the properties of the metabolites side to side to properties of the properties of the precursors, to determine how properties change after metabolism, and if any chems form any particularly nasty things in the body.
I want to get a table like this:
Chemical | Initial Properties | Properties after Metabolism | Change |
---|---|---|---|
Chem 1 | init properties | after metabolism | change |
Which I can then use to plot comparisons of the chemical and it's metabolites.
I'm using Pandas dataframes. The chemicals are written in SMILES notation.