molcif2sdf() | molcif2sdf() |
molcif2sdf - A script to convert CIFs with multiple molecules (similar to those obtained from 'cif_molecule') to an SDF file with a molecule description. Intended to be suitable for upload to PubChem. USAGE: molcif2sdf --options < file1.cif USAGE: molcif2sdf --options file1.cif USAGE: molcif2sdf --options file1.cif file2*.cif
molcif2sdf [options] [input files]
A script to convert CIFs with multiple molecules (similar to those obtained from 'cif_molecule') to an SDF file with a molecule description. Intended to be suitable for upload to PubChem.
USAGE: molcif2sdf --options < file1.cif USAGE: molcif2sdf --options file1.cif USAGE: molcif2sdf --options file1.cif file2*.cif
-C, --cod-cif 1000000.cif
Provide the original COD CIF to extract structure metadata.
--tmp-dir /tmp
Use the specified temporary directory (default is /tmp).
--help, --usage
Output a short help message (this message) and exit.
--version
Output version information and exit.
Report molcif2sdf bugs using e-mail: cod-bugs@ibt.lt