Import SMILES Dialog Box

Choose the columns for the SMILES string and title when importing SMILES strings from a file that has more than two columns.

To open this dialog box, click the Open button in the Import Dialog Box.

This dialog box is also opened to select columns for the SMILES string and title when loading input files in the Active Learning Glide Panel.

Import SMILES Dialog Box Features

SMILES Column option menu: Choose the column that contains the SMILES string. The default is set by searching for a column labeled "SMILES" (case-insensitive) in the header row; if there is no header row, the data in the first row is used to determine which is the SMILES column.
ENTRY TITLE Column option menu
STRUCTURE TITLE Column option menu: Choose the column that contains the structure title. If there is a header row, the column labeled "Title" (case-insensitive) is used as the default choice.
Discard any additional properties option: If the file contains more than two columns, discard the data from columns other than those identified as the SMILES string and the title. By default the values from these columns are read in as entry properties. The properties are named after the column heading, if it exists, otherwise they are given the name canvasconvert_N, where N is the column number, not counting the SMILES and title columns. The properties are added in the Canvas property group.