Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor

ET-state Properties

This parameter group is a byproduct of the calculation of ET-state Indices. These properties can be used to check if the molecules were processed correctly by our program. There are 3 properties in this group:

  1. CorrectedSMILEs - these are the SMILE strings, actually used to calculate ET-state indices. Correction means determination of aromatic atoms. On the other hand stereochemistry is omitted. CorrectedSMILEs are generated even if the molecules were input in SDF format.
  2. BruttoFormula is a brutto formula of a molecule (e.g. C6H6 for benzene).
  3. MolWeight represents molecular weight of a molecule.
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