Calculation and export of descriptor PCs

If one desires to condense a number of molecular descriptors into a few principal components with the aim of data reduction, then, operations outlined in the following flow chart have to be carried out. The basic operations to calculate and export PCs of block and sub-blocks of molecular descriptors are:

1.click the shortcut 'Molecules' icon_load to load the molecular structure files of interest;
2.click the shortcut 'Descriptors' icon_descriptors to select and calculate molecular descriptors;
3.click the shortcut 'PCA' icon_pca to open the window for Principal Component Analysis;
4.after PCs of the molecular descriptors of interest have been calculated, enter the tab 'Save' of the window 'Principal Component Analysis' and select the PCs to be exported.

 

project_5