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Table 1 Available molecular descriptors for original/predicted molecule comparison

From: Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations

Descriptor type Available descriptors in MSC
Tanimoto similarity Basic, LINGO, Extended, E-State, PubChem, Shortest Path, Substructure
Atom counts All atoms, Carbon, Oxygen, Sulphur, Nitrogen, Phosphor, Aromatic atoms, Spiro atoms, C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3
Bond counts All bonds, Aromatic bonds, Single, Double, Triple, Quadruple, Rotatable
Group counts Acidic groups, Basic groups, All small rings, Aromatic rings, Rings of size 3–9, All rings, H-bond acceptors, H-Bond donors
LogP values Mannhold LogP, JPLogP, XLogP, ALogP, ALogP2
Autocorrelation ATS charge, ATS mass, ATS polarizability
Electronic descriptors Atomic polarizability, Bond polarizability, Fractional PSA, Topological PSA, Molar refractivity
Miscellaneous Molecular weight, Eccentric connectivity, FMF, SP3 fraction, Fragment complexity, 1–3. kappa shape index, Largest pi system, Largest chain, Longest aliphatic chain, Petitjean number, Petitjean shape index, VdW volume, Vertex adjacency, Weighted path descriptor, Wiener path number, Wiener polarity number, Zagreb index, Equality
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