ToMoCoMD-CARDD is an interactive and user-friendly free multi-platform framework designed to calculate 2/3-D numerical descriptors (indices) for molecular structures, with the objective of characterizing or discriminating among them. This framework is comprised of two suites with parallel functionalities.

One suite is made up of a set of modules derived from algebraic considerations (QuBiLS suite). This suite contains the follow modules:

  • QuBiLs-MAS (acronym for Quadratic, Bilinear and Linear Maps based on Graph–Theoretic Electronic-Density Matrices and Atomic weightings)
  • QuBiLs-MIDAS (acronym for Quadratic, Bilinear and N-Linear Maps based on N-tuple Spatial Metric [(Dis)-Similarity] Matrices and Atomic Weightings)
  • QuBiLs-POMAS (acronym for Quadratic, Bilinear and Linear Maps based on Molecular Surface-based Potential Matrices and Atomic Weightings).

The second ToMoCoMD-CARDD Suite is a comprehensive collection of molecular descriptor calculating modules based on the so called relations frequency matrices, molecular fingerprints and a pool of the most relevant indices reported in the literature. These modules include:

  • DIVATI (acronym for DIscrete DeriVAtive Type Indices)
  • GT-STAF (acronym for Graph Theoretical Thermodynamic STAte Functions)
  • FREMESSA (acronym for FREquency-type Matrices Extended claSSical Algorithms)
  • FREMXALF (acronym for FREquency-type MatriX-based ALgebraic Forms)
  • MOLFIP (acronym for MOLecular FIngerPrints)
  • DESPOOL (acronym for DEScriptor POOLs).

The different modules were developed in the Java programming language and employ the Chemical Development Kit (CDK) library for the manipulation of the chemical structures and the calculation of the atomic properties. All are composed by a desktop user-friendly interface and an API library. The formers were created to ease to the users the configuration of the different options of the molecular descriptors, while the libraries were designed to be easily integrated in other software for chemo-informatics applications. These modules present functionalities for data cleaning tasks and for batch processing of the molecular indices. In addition, these have as feature the parallel calculation of the molecular descriptors through the use of all available processors in the modern computers.