COCONUT_r.txt and Tanimoto_COCONUT_SIDERITE.xlsx can be found in DOI 10.5281/zenodo.10369626
The input file COCONUT_r.txt is COCONUT database excluded known siderophores from SIDERITE database.
Generate COCONUT-01.txt by
python isSiderophore1.py
Calculate Tanimoto similarity between potential siderophores in COCONUT and known siderophores from SIDERITE database
The content of COCONUT-01.txt was copied to Summary.xlsx.
python SMILES2distance.py
The output is Tanimoto_COCONUT_SIDERITE.xlsx
Use matlab script Clustering_coconut.m