molecule editor

{{short description|Computer program used to create and modify simulated representations of molecular structures}}

A notable molecule editor is a computer program for creating and modifying representations of chemical structures.

Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively. Two-dimensional output is used as illustrations or to query chemical databases. Three-dimensional output is used to build molecular models, usually as part of molecular modelling software packages.

Database molecular editors such as Leatherface,{{cite book|doi=10.1002/3527603743.ch11|chapter=Structure Modification in Chemical Databases|title=Chemoinformatics in Drug Discovery|pages=[https://archive.org/details/isbn_9783527307531_0/page/271 271–285]|series=Methods and Principles in Medicinal Chemistry|year=2005|last1=Kenny|first1=Peter W.|last2=Sadowski|first2=Jens|isbn=9783527307531|url=https://archive.org/details/isbn_9783527307531_0/page/271}} RECAP,{{cite journal|doi=10.1021/ci970429i|pmid=9611787|title=RECAP-Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry|journal=Journal of Chemical Information and Computer Sciences|volume=38|issue=3|pages=511–522|year=1998|last1=Lewell|first1=Xiao Qing|last2=Judd|first2=Duncan B.|last3=Watson|first3=Stephen P.|last4=Hann|first4=Michael M.}} and Molecule Slicer{{cite journal|doi=10.1021/jm030267j|pmid=14695836|title=Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs|journal=Journal of Medicinal Chemistry|volume=47|pages=224–232|year=2004|last1=Vieth|first1=Michal|last2=Siegel|first2=Miles G.|last3=Higgs|first3=Richard E.|last4=Watson|first4=Ian A.|last5=Robertson|first5=Daniel H.|last6=Savin|first6=Kenneth A.|last7=Durst|first7=Gregory L.|last8=Hipskind|first8=Philip A.|issue=1}} allow large numbers of molecules to be modified automatically according to rules such as 'deprotonate carboxylic acids' or 'break exocyclic bonds' that can be specified by a user.

Molecule editors typically support reading and writing at least one file format or line notation. Examples of each include Molfile and simplified molecular input line entry specification (SMILES), respectively.

Files generated by molecule editors can be displayed by molecular graphics tools.