Export to File
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You are able to export structures and additional fields from Excel worksheets to a wide variety of file formats.
Note: Use this function to export structures to file formats that support multiple structures.
The following file formats can be exported:
- ChemAxon MRV
- MDL SD File
- MDL RD File
- List of SMILES strings
- List of ChemAxon extended smiles strings
- List of IUPAC names
The default file format can be set in Options/Actions/Export File Action, but sdfile is specified by default.
To export to a file, the selected worksheet should have a column with structures. Only one column containing structures can be exported. Column headers should be specified for columns to export.
- Click on the Export to File Standard ribbon button:
The Export File wizard opens up:
- Open the File Save dialog by clicking on the button.
- Select a folder, select a file format and enter a file name. Close the File Save dialog by Save button. The file name with path is displayed on the Export File form. It is indicated by a red exclamation mark with tooltip if the specified file extension is not valid or missing.
- It is possible to export data without having a structure column if the Create No Structure check-box is selected on the File tab. In this case no structures will be exported to the generated SD file. The check-box is unselected by default.
- You can set a custom string (e.g.: IUPAC name or any other string) as MOL header line in case of SD files by selecting a column from the Molecule Title Column drop-down list. The strings from the selected column are displayed in the first line of the MOL section in the exported SD file. This field can be exported to any other file formats, which contain a header line possibility.
Please, note that by default "IDs if exist" option is selected, which means, that if the worksheet contains an IDSYSStructure function, the ID included in it will be exported in Molecule Title row (e.g. in case of SDFiles.)
- Select the worksheet you want to export. The active worksheet is selected by default. After selecting the worksheet, the applied range is displayed in the Range text box.
- You can export only a selected range (including structures and other data) from a worksheet by selecting the Selection Only check-box. The check-box is unselected by default.
- It is possible to export the content of the hidden rows as well by selecting the Export Hidden Rows option on the Export File form if there are hidden rows (because of any filtering) on the selected worksheet. This option is unselected by default.
- It is possible to export only the structures from the specified worksheet by selecting the Structures Only check-box. The export process does not require any header if only structures are exported. The check-box is unselected by default.
- The structures can be exported from a worksheet with multiple structure columns in two different orders if the Structures Only check-box is selected: in "left-right-top-bottom" order and in "top-bottom-left-right" order. The radio buttons are available only if the Structures Only check-box is selected.
- If the file format of the export is able to handle additional properties, you may specify which columns to export on the Columns tab. It is possible to select only one structure column in case of worksheets with multiple structure columns. The Columns tab is disabled if the Structures Only option is selected on the File tab and all structures can be exported into the specified file from a worksheet with multiple structure columns in this case. A structure column is mandatory if the Create No Structure option is not selected on the File tab. The column letters can be exported as column headers by unselecting the Use Row Values As Property Names check-box. This check-box is selected by default and the specified column headers are exported in this case. You can specify which row values should be exported as column headers by specifying the row number in the field at the top of the Columns tab.
- Clicking on Export button starts the import process.
- The progress and other information are displayed on the Progress tab.
- The export process can be cancelled by clicking the Stop button.
- When finished, the Export File wizard closes automatically.
- The exported file can be found in the specified folder and it contains all exported information.
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