Important software and webserver for computing molecular descriptors

  • Joelib JOELib is another java based cheminformatics library, which is being widely used for descriptor calculation, SMARTS substructure search, conversion of file formats.
  • Afgen AFGen is a program that can calculate the graph based properties of chemicals.
  • ISIDA fragmentor The ISIDA Fragmentor2011 calculates substructural molecular fragment and ISIDA property labeled fragments from a Structure-Data File
  • ODDesriports ODDescriptors/BlueDesc is a freely available Java-based user friendly tool that calculates cheminformatics descriptor to be used to develop the model for QSAR/QSPR.
  • MOLD2 Mold2 calculates 779 1D and 2D molecular descriptors from diverse information like pyhico-chemial properties, topology, atom counts, Eigen values.
  • PowerMV Window based calculation of descriptors.
  • PaDEL PaDEL has been recently published software to calculate molecular descriptors and fingerprints.
  • CDK CDK is a java based descriptor calculation tool developed in 2003. The tool is capable of calculating topological, geometrical, charge based and constitutional descriptors.
  • Filter-it Filter-it is used for calculating descriptors and filtering drug-like molecules.
  • MODEL MODEL is molecular Descriptor Lab, for computing a comprehensive set of 3,778 molecular descriptors from six categories.