Virtual Computational Chemistry Laboratory

Method description Configuration file Data matrix file Model file Result files


Result files

Text result file (default: comp) contains a human-readable summary of calculation results. In model construction, it contains general and cross-validated model statistics, factor dynamics table (dependence of model parameters on a number of factors), descriptor (impact table and a table of original and predicted property values. In prediction/validation, it contains general prediction statistics and a table of original and predicted property values.

Graphics result file (name: graphics) provides data for illustrative plots. In model construction, it contains plots of R and Q2 versus number of factors and a plot of predicted versus original property values for a specified number of factors. In validation, it contains a plot of predicted versus original property values. See FAQ if you have questions. How to cite this applet? Are you looking for a new job in chemoinformatics?

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