table of contents
codcif2sdf() | codcif2sdf() |
NAME¶
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*.cifSYNOPSIS¶
codcif2sdf [options] [input files]DESCRIPTION¶
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
OPTIONS¶
-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.