|
A molecule editor is a computer program for creating and modifying representations of chemical structures. Molecule editors can manipulate chemical structure representations in either two- or three-dimensions. Two-dimensional editors generate output used as illustrations or for querying chemical databases. Three-dimensional molecule editors are used to build molecular models, usually as part of molecular modelling software packages. Database molecular editors such as Leatherface,〔Kenny, P.W.; Sadowski, J. (2005) (Structure modification in chemical databases ) ''Chemoinformatics in drug discovery'' (editor—Oprea, T.I.), 271-285 (Wiley).〕 RECAP〔Lewell, X.Q.; Judd, D.B; Watson, S.P.; Hann, M.M. (1998) (RECAP-Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry ) ''J. Chem. Inf. Comput. Sci.'' 38, 511-522.〕 and Molecule Slicer〔Vieth, M.; Siegel, M.G.; Higgs, R.E.; Watson, I.A.; Robertson, D.H.; Savin, K.A.; Durst, G.L.; Hipskind; P.A. (2004) (Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs ) ''J. Med. Chem.'' 47, 224-232.〕 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 the user. Molecule editors typically support reading and writing at least one file format or line notation. Examples of each include Molfile and SMILES, respectively. Files generated by molecule editors can be displayed by molecular graphics tools. == Standalone programs == 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Molecule editor」の詳細全文を読む スポンサード リンク
|