Virtual Computational Chemistry Laboratory

Input data Output results Example List of key words


    This keyword controls output information flow. It consists from a number of checkboxes:
  • display calculated vs. experimental values  request the program to return file graphics that will be used in graphical display of calculated results;
  • save input data in LogFile can be used to control how the input data were processed by program;
  • save calculated values in LogFile return table with prediction of data by different models;
  • save detailed statistic of analysis in LogFile is used to display calculated results on intermediate steps of analysis. Usually, only the final results are shown;
  • save statistic of input data in LogFile provides some analysis of correlations of the input data entries.
  • save partition table of the training set in LogFile can be used to verify partition of initial training set on learning and validated sets (only for neural networks)
  • all selects all aforementioned options

You can see an example with all these options here.

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