Introducing Java Molecular Descriptor Library
iCODONS is pleased to announce the release of Java Molecular Descriptor Library (JMDL v 1.0). Molecular descriptors are mathematical values that describe the structure or shape of molecules, helping predict the activity and properties of molecules in complex experiments. JMDL API support more than 5,000 well defined descriptors, such as empirical molecular, gravitation index, positive solvatochromic shifts, electrostatic, partial negative surface area, local vertex invariants, quantum chemical, electrostatic solvation energy, electrotopological state indices, positive surface area, atomic partial charges, information content index, polarizability scales, solvent polarity scales, constitutional, functional group counts, topological, E-state, Moriguchi descriptors, Meylan flags, molecular patterns, electronic properties, 2D descriptors, 3D descriptors, hydrogen bonding, acid-base ionization, empirical estimates of quantum descriptors, geometrical, charge-related, semi-empirical, thermodynamical, molecular interaction fields,physical properties, physicochemical, structural keys,atom pairs, 2D binary and 2D frequency fingerprints, BCUT, 2D-autocorrelations, 3D-autocorrelations, WHIM, GETAWAY, RDF, GRIND, surface property-weighted autocorrelations, and different variants of log P (ALOGP, KLOGP, XLOGP).
JMDL can be used with standard Chemistry Development Kit (CDK) core (support of other core APIs will be also available very soon).
