Introduction to RPluto

Pluto was first written in the early 1970's as a tool for visualising molecular crystal structures. It can operate both at the individual molecule and packing diagram level, and enables intra- and intermolecular geometric analysis to be performed. The main function of Pluto continues to be for the elucidation of structural features of entries selected from the Cambridge Structural Database (CSD), saved in CSD FDAT format, in a private file. This file may then be explored one entry at a time using Pluto to examine conformation, or packing arrangements, interactively on an X-windows terminal.

RPluto accepts data in CSD FDAT, SHELX and cif formats, or data typed in a simple free-format style, which may be useful for comparing current work with examples from the CSD. Selected plots may be prepared in postscript format for research and publication. RPluto also provides an interactive method for exploration of intermolecular packing in detail, particularly H-bonded networks, and can assign graph set notation automatically to many such patterns.

There have been several important enhancements to RPluto resulting from recent research activities which are included in the current release. This document summarises many features of RPluto, grouped according to function, which should provide a wide range of options for visualising and analysing molecular crystal structures.