Smiles Structures

CATEGORY

Input/Output

SOURCE

Squonk

DESCRIPTION

Read structures from smiles strings

INPUTS

None - input is supplied as an option

OUTPUTS

A dataset of Molecules

OPTIONS

SmilesMulti-line text containing the smiles and an optional name

ADDITIONAL INFO

This cell is for allowing user to paste in a series of smiles strings as a simple way of generating some molecules. It is not designed for large numbers of structures for which the CSV Upload cell is better suited.

Structure format

The format of the text is very simple. One smiles string per line, with an optional name following the smiles separated by a space. If a name is present it will be set to a field named “Name”. See the screenshot above as an example.