Creating mmcif file from an input DU

This example shows how to write an output mmcif file from a spruce generated design unit.

Command Line Interface

This example uses an input design unit (oedu) file, and will output a mmcif file from it to a temporary directory (see OEMakeDesignUnits for details on the API).

prompt> du2mmcif <input design unit>

Code

Download code

du2mmcif.py and both the 1TQN_A__DU__HEM_A-508.oedu (the input design unit),

Example

prompt> du2mmcif.py 1TQN_A__DU__HEM_A-508.oedu

See also

• OEMakeDesignUnits function

• OEReadDesignUnit and OEWriteDesignUnit functions in the OEChem TK manual

• OEDesignUnit class in the OEChem TK manual