MDL SDFile: calculated descriptor information is added at the end of each SDFile record in additional data fields

CSV: comma separated file format for import into spreadsheets and other applications

TSV: tab separated file format for import into spreadsheets and other applications

SONNIA: tab separated file format for import into
SONNIA

physicochemical properties (global descriptors) including number of H bond acceptors and H bond donors, logP, logS, TPSA, molecular weight, dipole moment, polarizability, number of Lipinski Ro5 violations, ring and molecular complexity

shape- and size-related descriptors including molecular diameter, principal moments of inertia,molecular span, radius of gyration, molecular eccentricity and asphericity

autocorrelation of 2D interatomic distance distributions weighted by partial atom charges, electronegativities and polarizabilities

autocorrelation of 3D interatomic distance distributions weighted by partial atom charges, electronegativities and polarizabilities

radial distribution functions (RDF) of 3D interatomic distances weighted by partial atom charges, electronegativities and polarizabilities

autocorrelation of distances between surface points weighted by molecular electrostatic potential, hydrogen bonding potential and hydrophobicity potential

handles properly any organic compound

processes a data set of 100,100 small to medium-sized molecules in 1.7 h on a 1.0 GHz workstation (all global descriptors, 62 ms/cpd, 99.8% conversion rate)