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Can I combine Maestro files or other structure files from the command line?

Yes. 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: combine files, SDF

Related Articles:

#286: How do I combine a receptor and a ligand from separate files into a file with a single entry for the complex?
#1168: Can I create a pose viewer file manually, by concatenating the Maestro files?

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