entryexport

Export selected entries from the current project, or workspace entries, to a file or a number of files. If the export command is issued with options, but without a filename, then nothing is written but the options are updated. An export command with both options and a file name specified will result in the export being performed with the new options to the specified file(s). When exporting each entry to an individual file, the given file name will be the base file name which is used to name those individual files by adding their associated postfixes to the base file name.

Options:

append

This option determines whether to append to the file which is going to be written. It will be grayed out when PDB/CMS format is selected.

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	false

displayedonly

If this option is set to true, then only the displayed atoms in the Workspace will be exported.

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	false

files

This option sets the number of export files. The three options are: export all entries to the same file (1 default), export each entry to a different file, or export each entry group to a different file.

Valid values:	single individual group
Default value:	single

format

This option sets the format of the file to be written.

Valid values:	pdb mol2 maestro sd jaguarinput gaussinput biograf xyz jaguaroutput gaussian92 gaussian94 gamess mopaccartesian mopacinternal mopacoutput babelpdb mdl babelmol babelmol2 gamessinput gaussianz jaguarzmatrix jaguarcartesian any reagentprep mcproinput cms maegz sdcompressed glideposeviewer smiles smilesgz common cif custom fhiaims mmcif phypo ph4 fmp moe cdx cdxml chemdraw cifuncompressed densitymap
Default value:	maegz

graphical

[NOTE: This option is no longer used.]

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	true

groupnames

This option sets output file names when a number of files are exported via entry groups. There are multiple options: file name + group title, file name + group index, file name + number, just group title. This option will be grayed out if only one file is exported.

Valid values:	grouptitle withgrouptitle withgroupnumber
Default value:	grouptitle

includetrajectory

If set, then trajectory files associated with cms file will be included.

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	false

names

This option sets output file names when a number of files are exported. There are multiple options: file name + entry name, file name + entry ID, file name + number, just entry name, just title. This option will be grayed out if only one file is exported.

Valid values:	title withtitle withnumber
Default value:	title

properties

This option sets the properties to be exported. The value can either be all , subset , or selected .

Valid values:	all subset selected
Default value:	all

reorderbyresnum

This option determines whether to reorder the records by residue number while writing pdb files to disk

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	true

sdfusedisplaynames

If set, then SDF files will be written using display names instead of M2IO data names as property names.

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	false

sdfv3000

If set, then SDF files will be written in v3000 format.

Valid values:	boolean (true\|false; yes\|no; y\|n; on\|off)
Default value:	true

selected_properties

These are the properties to write if the user chooses to write selected properties only.

Valid values:	text strings
Default value:

source

Whether to export selected entries in the current project table or to export what is in the workspace, including scratch entry.

Valid values:	workspace selected
Default value:	selected

Operands:

[<filename>]

The name of the file to which entries will be written. If no name is specified, then no export will be done.