1.8.2. Adding Structures To Spreadsheet

1.8.2. Adding Structures To Spreadsheet

There are two ways to import new structures into the spreadsheet. The first loads structures and associated attribute data from a file, while the second appends a structure from the clipboard or from a SMILES string.

File>>[Import>>Compound Structures] 

Can be used to append new compounds to the spreadsheet (with the option to skip compounds already contained in the spreadsheet); filter new compounds into current classes via scaffold matching; or to appending new classes (and scaffolds) to the spreadsheet. It is disabled when the spreadsheet is empty.

The Import Compounds dialog contains an option to Skip compounds with duplicates names. When this is turned ON, compounds with names that match compounds already present in the spreadsheet are skipped. This is useful when the file of interest contains at least one compound that is already present in the current spreadsheet, and you do not wish for that compound to be treated as a new entity. For example, you may wish to import only the new (unseen) compounds from an SD file containing a mixture of old and new data. Analogously, you may wish to append new scaffold-based classes from an XTK or CTK file that contains the same compounds as (but different classes than) the current spreadsheet. When this name-identity feature is selected, compounds from the file are compared against spreadsheet compounds using the name attribute; compounds with the same name are skipped in the sense that they do not become new rows in the Compounds tab. They can, however, be appended as members of a novel class (from XTK/CTK files) and/or filtered into current classes to which they do not already belong.

Compounds imported into the spreadsheet are tagged with a special attribute to facilitate subsequent identification. During the import process a new numeric attribute is created called AP_Imported, and all imported compounds will have a value of 1.0 for this attribute. Note that this attribute will not have an assigned value for compounds present in the spreadsheet prior to the import process. Compounds imported in subsequent operations, if any, will be assigned attribute values of 2.0, 3.0, etc.

EDIT>>Insert Clipboard Structures and EDIT>>Insert Clipboard SMILES

Import one structure at a time, and can be used when the spreadsheet is empty. The new compound will become the first row if the spreadsheet was empty and will be appended to existing rows if the spreadsheet was not empty. Insert Clipboard Structures brings in a compound pasted from a sketch program such as MedChem Designer or ChemDraw. Insert Clipboard SMILES generates a structure from an input SMILES string.