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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*.cif

SYNOPSIS

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.

REPORTING BUGS

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