• SDF file error analyzing - checks for possible errors in SDF file
  • SDF file processing - edition and search in an SDF file without its conversion to database
  • SDF file creation - converts *.mol files from a selected directory to an SDF file
  • SDF file sorting - sort records in SDF file according to diversity
  • Virtual compound generation - create combinatorial data set by radical recombination

Some routines to proceed with Chemical Structure files are implanted in CheD as independent DLL. Chemical Structure files submenu commands are located in Tools item of main CheD’s menu. This submenu is active only if strfiles.dll file is supplied with CheD.

The submenu consist of the next commands:

  • Browser-Editor calls for structure Browser/Editor.
  • SCF(CW) -> Molfile convertor.
  • Molfile -> SDF convertor.
  • About - system state and Copyright information about strfiles.dll.

Normally strfiles.dll is supplied with CheD and is installed by its Setup.

The next files may be used (created) by strfiles.dll:

*.sdf - SDF file

*.mol - MOL file

*.cs - JCAMP structure file

*.jc - JCAMP Link file

*.smd - SMD file

*.hin - HIN file

*.scf - Standard Chemistry file, used by ChemWindow(TM) program


This command of Chemical Structure files submenu is used to call Browser/Editor. It is used to brows to find structure file of different format, and to edit them.


To edit Structure file:

1. Find file using standard browsing tools, structure being arisen in Structure area.

2. Call for Structure Editor to edit

3. Select new structure or exit, edited structure file will being overwritten.



SDF browser

SDF browser enables to view and edit the content of SDF file. It executed from submenu Chemical Structure Files of main menuTools group. Then the browser window (fig.16-2) is arisen.

The desired record is selected by Record spinning selector with edit-control, where the number of record is to be typed. Field edition is performed by typing of new values in selected field, to edit structure click twice its area - Structure editor will be arisen. Checkbox Do not confirm modifications, when ticked, cancel out the confirmation dialog appearance, if data were modified.

The browser has a menu with the next items:

  • File
  • Edit
  • Sear?h

File item consist of the commands:

1. Open - calls for the File Open dialog to load SDF file

2. Print - calls for the Print preview/Print (9.1) dialog to print SDF file content

3. Printer Setup - calls for standard Windows Printer setup dialog

4. Exit.

Edit item consist of the next commands.

1. Structure - calls for Structure Editor to edit current structure, the same is achieved by double click on structure area.

2. New record - creates new record with blank fields. To fill fields click it then type the value. To enter structure click twice structure area and draw structure in Structure Editor arisen.

3. Delete record - removes the current record from the file after confirmation.

4. Delete field - removes the field from the file, the dialog with the list of fields being arisen. Select the field.

5. Insert field - adds new field into SDF file.

Enter the new field into the Field name edit control. The values of this field will be blank for all records, if the Fill with box is empty. In this case all the records are edited manually. Oppositele, the field may be filled by string constant, written in the box. The constant may be incremented with the record number, beginning from the record Nr 1, if the Auto incremented check box is ticked.

Commands of Search item.

1. Find text - calls for Find and Replace dialog (fig.16-4) to find record using string fragment.The record found will be selected in browser. To find next record execute command from p.5 - Search again or press <F3> key.

2. Replace text - calls for Find and Replace dialog to replace the fragment found by predefined one.

The searched fragment is entered into Find edit control, substituting fragment - into Replace with. The fields to be searched are selected from the list Search in fields. The search may be case sensitive, for corresponding check box should be checked. The Whole words only mode means the search for fragment separated by nonalphanumerical characters (begin/end of string, space, point, comma etc.). If replacing is started by OK button pressing, then the confirmation dialog with for commands: Yes, No, Cancel and All will be arisen. Yes means replacing in current case and continuation to search other. No - means rejecting current replacement, but search will be continued. Cancel - abortion of replacing without changes. Finally, All value means replacing in current case and all other encountered without confirmation dialog. The last case will be realized when instead of OK button in Find and Replace dialog (fig.16-4) All button is pressed.

3. Exact structure - calls for Structure Editor to draw query for exact structure search.

4. Fragment of structure - calls the Structure Editor to search by fragment.

5. Search again (shortcut <F3>) - reproduces the last search, beginning from the record navigated.

Standard Chemistry (CW) -> MOLfile converter

Standard Chemistry -> MOLfile converter is used to transform *.scf files of ChemWindow (TM) into MOL files. The converter’s window contain the drive and path selection controls to find *.scf files, Structure area, and edit control with Browser button to define file, where bad (nonconverted) structures are to be written. To start conversion:

1. Execute SCF(CW) -> Molfile converter... command from Chemical Structure files submenu of CheD’s main menu’s Tools item.

2. Select drive, path and name for *.scf file in corresponding edit controls, the structure being drawn in structure area.

3. Click Start conversion button.

MOLfile -> SDF converter

MOLfile -> SDF file converter is used to unite a group of MOL files (*.mol), located in common directory, into one multidata SDF file (*.sdf). To start conversion:

1. Execute Molfile -> SDF converter... command from Chemical Structure files submenu of CheD’s main menu’s Tools item.

2. Select the directory where *.mol files are located in Select directory... window arisen.

3. Define the path and filename where *.sdf file will be written in Save As... window arisen.

After conversion completing the list of nonconverted (bad) files will be shown.

Software - ChemDBsoft