Welcome to the QuBiLs suite of the TOMOCOMD-CARDD software!!!! This is a new version of the TOMOCOMD-CARDD software (QuBiLs suite). Thank you for choosing this program!!!
TOMOCOMD-CARDD is an interactive and user-friendly open source, parallel and multi-platform application designed to calculate 2/3-D numerical descriptors (indices) for molecular structures, with the objective of characterizing or discriminating among them. This software is comprised of two suites with parallel functionalities.
One suite is made up of a set of modules derived from algebraic considerations (QuBiLs suite). Previously released versions of this suite contained 2D, 2,5(chiral) atom- and bond-based linear, bilinear and quadratic indices calculated on connectivity matrices. In this version, all these MDs are condensed in a module, denominated QuBiLS-MAS (acronym for Quadratic, Bilinear and Linear Maps based on Graph–Theoretic Electronic-Density Matrices and Atomic Weightings).
Two other modules based on applications of algebraic forms on 3D-space of molecular structures have been incorporated. These are: QuBiLS-MIDAS (acronym for Quadratic, Bilinear and N-Linear Maps based on N-tuple Spatial Metric [(Dis)-Similarity] Matrices and Atomic Weightings) and QuBiLS-POMAS (acronym for Quadratic, Bilinear and Linear Maps based on molecular surface-based POtential Matrices and Atomic WeightingS). The second suite is collectively known as QuBiLs.
The second TOMOCOMD-CARDD Suite is a comprehensive collection of MD calculating modules based on the so called relations frequency matrices, molecular fingerprints and a pool of the most relevant MDs reported in the literature. These modules include:
In this application, only QuBiLs-MAS, QuBiLs-MIDAS and QuBiLs-POMAS modules are included. This new version has some relevant features, such as:
SYSTEM REQUIREMENTS
Hardware:
Operation system
INPUT FILE MODES TOMOCOMD-CARDD accepts, and processes molecular files in MDL MOL format (.mol and .sdf). Click the “input” icon on the main window to load the molecular files.
OUTPUT FILE MODES The default output format is tabbed ASCII files (.txt). The output data could be directly saved as excel workbook files (*.csv) or Weka files (.Arff) if a data processing software that provides for this option is installed. Click the “output” icon on the main window to define the disk location of the output data file, file name and file format. The output files contain by default results for invariant (molecular descriptors) computations exclusively. However, the output files could contain results for LOVIs (atomic descriptors) and Matrices if desired. Click the show report checkbox, available from the drop-down list of the Options Menu bar, to select this option (also accessible from the icon bar).