codcif2sdf1
Convert cifs with crystal description (similar to those obtained from the cod) to an sdf file with a molecule description. intended to be suitable for upload to pubchem.
Usage
codcif2sdf --options
<
file1.cif
codcif2sdf --options
file1.cif
codcif2sdf --options
file1.cif
file2*.cif
Overview
Convert CIFs with crystal description (similar to those obtained from the COD) to an SDF file with a molecule description. Intended to be suitable for upload to PubChem.
Options
-i, --ignore-bumps
Ignore atomic bumps while running cif_molecule.
--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)