NAME¶

codcif2sdf - 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.

SYNOPSIS¶

codcif2sdf --options < file1.cif

codcif2sdf --options file1.cif

codcif2sdf --options file1.cif file2*.cif

DESCRIPTION¶

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.

REPORTING BUGS¶

Report codcif2sdf bugs using e-mail: cod-bugs@ibt.lt