table of contents
molcif2sdf() | molcif2sdf() |
NAME¶
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*.cifSYNOPSIS¶
molcif2sdf [options] [input files]DESCRIPTION¶
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
OPTIONS¶
-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.