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Table 1 List of BioChem computed features for chemical molecules

From: BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions

Feature group Features Number of descriptors
Constitution Molecular constitutional descriptors 30
Topology Topological descriptors 35
Connectivity Molecular connectivity indices 44
E-state E-state descriptors 237
Kappa Kappa shape descriptors 7
Autocorrelation Moreau-Broto autocorrelation 32
Moran autocorrelation 32
Geary autocorrelation 32
Charge Charge descriptors 25
Property Molecular property 6
MOE-type MOE-type descriptors 60
Fingerprints Topological fingerprints 2048
MACCS keys 166
FP4 keys 307
E-state fingerprints 79
Atom pairs fingerprints
Topological torsions
Morgan fingerprints