Principal Components

Direct Principal Components generation without intermediate analysis

Backend implementation

Options

Column containing binary fingerprint input

Choose the input column that has the binary fingerprint input

Use binary fingerprint input

This option is enabled only if there exists a binary fingerprint in the input table. If checked, the binary fingerprint is used as input. Otherwise, the input used is a csv table, which is the molecule names and any number of numerical data columns.

Include Molecule

Whether the molecule should be included in the output

Include Input

Whether all columns in the input should be included in the output

Number of Principle Components

Number of Principle Components to use. Default is 2.

Retain the # most informative bits

keep only the # most informative bits across the chosen input set,when using a binary fingerprint input.

Scale

Scales each dimension to unit variance if it is within certain threshold.

Threshold

Threshold for scaling. 1E-3 as default.

Views

Std output/error of Direct Principal Components

Std output/error of Direct Principal Components

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