First run the java code to compute most of the molecular properties. This exports the file "curated_watermelon_molecules.tsv" to the data folder.
Then, RDKit time!

First, activate the RDkit conda environment:

conda activate my-rdkit-env
jupyter notebook



# read the watermelon molecules to a pandas dataframe


## Step 1: against self: load Watermelon molecules to Mongo as database


## Step 2: against ZINC active in vitro (molecules tested to be active in vitro)


## Step 3: PubChem, Chembl, chebi.... todo