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
| Smiles | Multi-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.