Simple and efficient approach to preparation of molecular drawings

Research output: Contribution to journalArticlepeer-review

Abstract

A convenient approach to the preparation of good quality molecular drawings is described. The method is based on transforming the atomic coordinates provided by a conventional crystallographic structure analysis or deduced from a model of a particular molecule, to a suitably weighted molecular inertia system and forming a projection of the molecule down the axis that corresponds to its highest moment of inertia. When implemented in a routine which prepares the input to the program ORTEP, the new method very nearly eliminates trial-and-error procedures from the preparation of a molecular diagram with suitable orientation of the molecule.

Original languageEnglish
Pages (from-to)111-112
Number of pages2
JournalJournal of Molecular Graphics
Volume2
Issue number4
DOIs
StatePublished - Dec 1984

Keywords

  • ORTEP
  • PREORT
  • molecular graphics
  • weighted molecular reorientation

Fingerprint

Dive into the research topics of 'Simple and efficient approach to preparation of molecular drawings'. Together they form a unique fingerprint.

Cite this