molcif2sdf1
Convert cifs with multiple molecules (similar to those obtained from the 'cif_molecule' script) to an sdf file with a molecule description. intended to be suitable for upload to pubchem.
Usage
molcif2sdf --options
<
file1.cif
molcif2sdf --options
file1.cif
molcif2sdf --options
file1.cif
file2*.cif
Overview
Convert CIFs with multiple molecules (similar to those obtained from the 'cif_molecule' script) to an SDF file with a molecule description. Intended to be suitable for upload to PubChem.
Options
-C, --cod-cif 1000000.cif
Provide the original COD CIF to extract structure metadata.
--tmp-dir /tmp
Use the specified temporary directory (default: '/tmp').
--help, --usage
Output a short help message (this message) and exit.
--version
Output version information and exit.
History
- Debian 13 (Trixie) to Debian 11 (Bullseye): the text shown here
- Debian 10 (Buster)