Molecules From Field

CATEGORY

Input/Output

SOURCE

Squonk

DESCRIPTION

Creates a new dataset containing molecules present in the specified field of the input.

INPUTS

A Dataset. Usually of Molecules, but and type of BasicObject can be used.

OUTPUTS

A Dataset of Molecules.

OPTIONS

Field with moleculesThe name of the field containing the Molecules

ADDITIONAL INFO

This is a fairly specialised field (originally created to be used in conjunction with the XChemReactionSmartsFilter) that extracts molecules from a specified field and generates a new Dataset of these molecules.

The field must contain and array of MoleculeObjects. In effect the input structures are replaces with those from the specified field (if present). As such it is like a flat map operation.

The UUID of or source molecule is saved as a field of the output molecules so that the source can be traced.