What is ToMoCoMD-CARDD QuBiLs?

The QUBILs’ programs (v1.0) allow easy calculation of algebraic forms-based molecular descriptors. Here, three modules are included, a) QuBiLs-MAS, b) QuBiLs-MIDAS and c) QuBiLs-POMAS. They are based on the application of mathematical n-linear transformations using 2-4 n-tuple matrix representations. This version has some relevant features, such as:

  • Two chemical input formats (SDF and MOL MDL files)
  • Ten properties as atomic weightings: TPSA, ALogP, Softness, Hardness and so on
  • Four matrix representations: non-, simple- and double-stochastic and mutual probabilistic.
  • Three new matrix forms, by using cutoffs (self returning walks, non self returning walks and lag k/r)
  • Seven local indices, H-Bond Donor, H-Bond Acceptor, Aromatic Atoms and so on.
  • Three output file formats, Space Delimited Text file, Weka ARFF file and Comma Separated Values file.
  • The lone-pair electrons or the distance to molecule center could be into consideration as diagonal coefficients
  • Several invariants that generalize the initial form of obtaining indices from atomic (or fragment) contributions; the new indices are obtained by using these invariants on LOVIs (Local Vertex Invariants) vector that include atomic indices, and so on
  • Atom- and/or bond-based indices
  • Extended chiral properties
  • Batch mode
  • Calculations with enhanced speed by using of all CPU cores