Import Structures 

28 Feb 01

CFW.exe version 7.0d215


In the course of reworking SDFile import for ChemFinder 7, we were able to address a need expressed often: the ability to import a collection of structures into a database.  We were able to do this by taking advantage of  the newly-revamped SDFile import mechanism, using MolServer as the source of structures.  This means the structures may come from any MolServer source:  individual structure files (cdx, mol, skc, chm, ...), Microsoft Word documents, Excel spreadsheets, ChemFinder databases, and others, plus combinations of these.  Wherever structures reside, ChemFinder 7 can import them into a new database, or append or merge them with an existing database.

To import structures:

  1. From the File menu, choose Import Structures.  Or click the toolbar icon:

This brings up the Open Chemical Structures dialog (also called the MolServer Open dialog).

  1. From the Files of type dropdown, choose the type(s) of structure files you wish to import.  You can then click to select a file of that type, or shift-click to select multiple files.  OR:

  1. To import files from several locations, choose Files in folders...  This brings up the Structure File Chooser dialog:

  1. From the Files of type dropdown, (a) choose the types of files you wish to select, or (b) type a new list of file extensions in the format shown ("*.ext,*.ext,..."). 

Note: When you change the selection, or type a new entry and then click outside the edit box, the tree is redrawn to display only the requested types.

Note 2: When you type a new extension or extension list, it remains at the top of the combo box, even between ChemFinder sessions.  This information is stored in the Registry with other ChemFinder 7 settings.

  1. Checkmark the files and directories you wish to import.  When you check a directory, you are referring to all files of the specified type in that directory and all its subdirectories.

  1. Once you have selected files to import, click OK.  This brings up the Data Import dialog:

This dialog is described under SDFile import.  It displays the types of data being imported --- in this case, just structure* --- and provides a way to specify the output database, logging options, form style, and other preferences.  From here on, the import operation proceeds exactly as if you were importing an SDFile containing structures but no data.

* Note: We intend to include certain other types of data eventually.  For example, when importing a collection of structure files, it would be nice to import the source filename along with the structure.

  1. Set parameters as desired and click Import.  Structures are imported into the specified database.

Here is a typical result: