Literature DB >> 17962754

A Java chemical structure editor supporting the Modular Chemical Descriptor Language (MCDL).

Sergei V Trepalin1, Alexander V Yarkov, Igor V Pletnev, Andrei A Gakh.   

Abstract

A compact Modular Chemical Descriptor Language (MCDL) chemical structure editor (Java applet) is described. The small size (approximately 200 KB) of the applet allows its use to display and edit chemical structures in various Internet applications. The editor supports the MCDL format, in which structures are presented in compact canonical form and is capable of restoring bond orders as well as of managing atom and bond drawing overlap. A small database of cage and large cyclic fragment is used for optimal representation of difficult-to-draw molecules. The improved algorithm of the structure diagram generation can be used for other chemical notations that lack atomic coordinates (SMILES, InChI).

Mesh:

Year:  2006        PMID: 17962754      PMCID: PMC6148566          DOI: 10.3390/11040219

Source DB:  PubMed          Journal:  Molecules        ISSN: 1420-3049            Impact factor:   4.411


  6 in total

1.  Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening.

Authors:  J Bajorath
Journal:  J Chem Inf Comput Sci       Date:  2001 Mar-Apr

2.  JChem: Java applets and modules supporting chemical database handling from web browsers

Authors: 
Journal:  J Chem Inf Comput Sci       Date:  2000-03

3.  Modular Chemical Descriptor Language (MCDL): composition, connectivity, and supplementary modules.

Authors:  A A Gakh; M N Burnett
Journal:  J Chem Inf Comput Sci       Date:  2001 Nov-Dec

4.  Automated drawing of structural molecular formulas under constraints.

Authors:  Patrick C Fricker; Marcus Gastreich; Matthias Rarey
Journal:  J Chem Inf Comput Sci       Date:  2004 May-Jun

5.  Application of InChI to curate, index, and query 3-D structures.

Authors:  M D Prasanna; Jiri Vondrasek; Alexander Wlodawer; T N Bhat
Journal:  Proteins       Date:  2005-07-01

6.  The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.

Authors:  Christoph Steinbeck; Yongquan Han; Stefan Kuhn; Oliver Horlacher; Edgar Luttmann; Egon Willighagen
Journal:  J Chem Inf Comput Sci       Date:  2003 Mar-Apr
  6 in total
  5 in total

1.  Many InChIs and quite some feat.

Authors:  Wendy A Warr
Journal:  J Comput Aided Mol Des       Date:  2015-06-17       Impact factor: 3.686

2.  Modular Chemical Descriptor Language (MCDL): Stereochemical modules.

Authors:  Andrei A Gakh; Michael N Burnett; Sergei V Trepalin; Alexander V Yarkov
Journal:  J Cheminform       Date:  2011-01-31       Impact factor: 5.514

3.  Open Babel: An open chemical toolbox.

Authors:  Noel M O'Boyle; Michael Banck; Craig A James; Chris Morley; Tim Vandermeersch; Geoffrey R Hutchison
Journal:  J Cheminform       Date:  2011-10-07       Impact factor: 5.514

4.  Combining machine learning systems and multiple docking simulation packages to improve docking prediction reliability for network pharmacology.

Authors:  Kun-Yi Hsin; Samik Ghosh; Hiroaki Kitano
Journal:  PLoS One       Date:  2013-12-31       Impact factor: 3.240

5.  Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs.

Authors:  Sergey Trepalin; Sasha Gurke; Mikhail Akhukov; Andrey Knizhnik; Boris Potapkin
Journal:  Data Brief       Date:  2018-11-01
  5 in total

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