Data and code from: SIDERITE: Unveiling Hidden Siderophore Diversity in the Chemical Space Through Digital Exploration

TMAP of COCONUT database The script and data used in SIDERITE paper to generate TMAP picture (Figure S3 in supplementart material). Requirement: tmap You can install tmap by conda. conda create -n tmap python=3.7 conda activate tmap conda install -c tmap tmap pip install faerun pip install matplotlib conda install scipy conda install -c rdkit rdkit conda install -c conda-forge mhfp Usage: python plot_COCONUT.py Then it will use COCONUT.csv to generate index.html and index.js. Open index.html to see result. Other large input files Tanimoto_COCONUT_SIDERITE.xlsx is the input file in SIDERITE/predicted_new/Clustering_coconut.m at main · RuolinHe/SIDERITE. Sid_structure_output3.xlsx is used in SIDERITE/statistics/Figure1.m at main · RuolinHe/SIDERITE, SIDERITE/TAMP/tmap_code.m at main · RuolinHe/SIDERITE and SIDERITE/siderophore_process/Sid_process_code.m at main · RuolinHe/SIDERITE. COCONUT4MetFrag_Canonical.xlsx is the input file in SIDERITE/TAMP/tmap_code.m at main · RuolinHe/SIDERITE. COCONUT_r.txt is the output file in SIDERITE/TAMP/tmap_code.m at main · RuolinHe/SIDERITE. and the input file in SIDERITE/predicted_new/isSiderophore1.py at main · RuolinHe/SIDERITE. COCONUT4MetFrag.xlsx is the input file in SIDERITE/TAMP/CheckSMILES2.py at main · RuolinHe/SIDERITE.