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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*.cif

SYNOPSIS

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.

REPORTING BUGS

Report molcif2sdf bugs using e-mail: cod-bugs@ibt.lt