| codcif2sdf() | codcif2sdf() |
codcif2sdf - A script to convert CIFs with crystal description (similar to those obtained from COD) to an SDF file with a molecule description. Intended to be suitable for upload to PubChem. USAGE: codcif2sdf --options < file1.cif USAGE: codcif2sdf --options file1.cif USAGE: codcif2sdf --options file1.cif file2*.cif
codcif2sdf [options] [input files]
A script to convert CIFs with crystal description (similar to those obtained from COD) to an SDF file with a molecule description. Intended to be suitable for upload to PubChem.
USAGE: codcif2sdf --options < file1.cif USAGE: codcif2sdf --options file1.cif USAGE: codcif2sdf --options file1.cif file2*.cif
-i, --ignore-bumps
Ignore atomic bumps while running cif_molecule.
--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 codcif2sdf bugs using e-mail: cod-bugs@ibt.lt