Principal Components

Direct Principal Components generation without intermediate analysis

Backend implementation

utilities/canvasPCA
The command line tool canvasPCA is used to implement this node.

Input ports

1. Type: Table
   Molecules in Maestro or SD format and input data or binary fingerprint data
   The input should include molecules (in Maestro or SD) and any number of numerical data columns or a binary fingerprint data

Output ports

1. Type: Table
   Principle Components
   The output includes the principle components computed plus the input, if specified (i.e., the molecule or all columns)