Supplementary material on "Metabolome-scale prediction of intermediate compounds in multi-step metabolic pathways with a recursive supervised approach"

Link to LIBLINEAR

• LIBLINEAR used for L1SVM in the paper is downloadable from http://www.csie.ntu.edu.tw/~cjlin/liblinear/.

Fingerprints and Descriptors

• E-state fingerprint
• CDK Extended fingerprint
• CDK graph-only fingerprint
• CDK hybridization fingerprint
• Klekota-Roth fingerprint
• MACCS fingerprint
• PubChem fingerprint
• NS-descriptor
• KCF-S descriptor

Supplementary Tables 1-4

• Full data of Tables 1-4 is provided here.