3D Molecules

The RSC can accept 3D molecular structure files for use as Electronic Supplementary Information, and for publication in e-only journals.  

1 - Acceptable file types

The following formats can be accepted by the RSC:

• mol - MDL Chime molfile format
• pdb - Brookhaven Protein Data Bank format
• xyz - XMol format 

2 - Resources available

3D molecular structure files can easily be produced from standard Crystallographic Information File (CIF) data. Several commonly used software packages give you the option to save molecular information as one of the above file types - some examples are:

• SHELXL - by including the command WPDB -2 in the last refinement a PDB file will automatically be generated.
• PLATON - a PDB file can be created by reading in crystallographic data in CIF, RES or other formats.
• ORTEP3 - an XYZ file can be created using this software package.
• BABEL - allows conversion of many different file types to XYZ, PDB or MOL.   

The resultant files can then be viewed using the free Chime plug-in.