NAME¶

molcif2sdf - 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.

SYNOPSIS¶

molcif2sdf --options < file1.cif

molcif2sdf --options file1.cif

molcif2sdf --options file1.cif file2*.cif

DESCRIPTION¶

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.

REPORTING BUGS¶

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