Article ID: 190 - Last Modified: December 6, 2011
Can I combine Maestro files or other structure files from the command line?
Yes. Starting with Suite 2010, the utility
structcat allows you to concatenate files of more than one type into an output file of a specified type, with or without compression. Supported file types include Maestro, SD, and mol2 files. For example, the command
structcat -imae myMaeFile.maegz -isd mySDFile.sdf -o myOutFile.maegz
concatenates a compressed Maestro file and an uncompressed SD file, to produce a compressed Maestro file.
In a Unix shell, you can also use the
cat command to concatenate uncompressed structure files, and the
zcat command to concatenate compressed structure files, for example:
zcat file1.mae.gz file2.mae.gz | gzip -c > one.mae.gz
An equivalent in a Windows DOS shell is
type file1.sdf file2.sdf > file_cat.sdf
However, if you are combining Maestro files with shell commands, you should ensure that the Maestro file format version is the same, to avoid introducing incompatibilities. Using the
structcat utility produces a consistent Maestro file, even if the input is from different Maestro versions.
Keywords: Maestro, combine files, SDF
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