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Submitted to:Sir InamUlHaq
Submitted by:Asma Gulzar
Roll No.05
BS(hons)Chemistry 1st Semester
UNIVERSITY OF EDUCATION
1
UNIVERSITY OF
EDUCATION,OKARA CAMPUS
 Introduction
 Motivation OR Objectives
 Importance& Scope
 Comparison
 Findings
 Summary
 Conclusion
 References
2
UNIVERSITY OF
EDUCATION,OKARA CAMPUS
 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. 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, and Molecule
Slicer 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 and SMILES, respectively.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 3
 Students can use the molecule editor to learn
how to create molecules. The molecule editor
allows students to draw molecules that follow
the rules for covalent bond formation and
formal charge, even if the molecules are
chemically impossible, are unstable, or do not
exist in living systems. The molecule editor
warns students if they try to submit a
structure that is chemically impossible.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 4
 The JME Molecular Editor is a Java applet with which one
can make and edit drawings, both of molecules and of
reactions (including generation of substructure queries),
and can display molecules within an HTML page. The
editor can generate Daylight SMILES or MDL Molfiles of the
created structures.
 The JME Editor was written by Peter Ertl while at Comenius
University and later at Ciba-Geigy, Basel.
 It is available free for non-commercial use and has
become a standard for molecular-structure input on the
web.[
 JME has been ported to JavaScript using the Google Web
Toolkit (GWT). In analogy to JME the JavaScript editor is
named JSME

UNIVERSITY OF
EDUCATION,OKARA CAMPUS 5
 A molecule editor, i.e. a program facilitating graphical
input and interactive editing of molecules, is an
indispensable part of every cheminformatics or
molecular processing system. Today, when a web
browser has become the universal scientific user
interface, a tool to edit molecules directly within the
web browser is essential. One of the most popular
tools for molecular structure input on the web is the
JME applet. Since its release nearly 15 years ago,
however the web environment has changed and Java
applets are facing increasing implementation hurdles
due to their maintenance and support requirements,
as well as security issues. This prompted us to
update the JME editor and port it to a modern Internet
programming language - JavaScript.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 6
 A full-featured, multifunction
computer program to analyze and edit digital
... Belgium, France, Germany, Luxembourg,
Netherlands, Switzerland, United Kingdom,
United States, Other Country ... Intuitive,
ready-to-use functions (buttons)
provide molecularweight ... Compare and
evaluate multiple gel images for analysis.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 7
 Molecular relationship between field and vaccine
strain of measles virus ... Bio- edit and MEGA-
5 software to find evolutionary relationship
between ... Pakistan has made significant
improvement in EPI coverage in comparison to
India and ... strategy is required to compete
with other countries of the region.
 In experimental molecular biology,
bioinformatics techniques such as image and
signal processing ... Comparing
multiple sequences manually turned out to be
impractical. .... The sequences of different genes
or proteins may be aligned side-by-side to
measure their similarity. ..... Open-source
bioinformatics softwar
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 8
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 9
 The Drawing mode will allow you to draw a
Carbon on your spectral window just by clicking
on any empty field. Clicking on any existing atom
will add an additional carbon. If you click on a
single bond, you will get a double bond (clicking
on a double bond will draw a triple bond).
 Although designed for University level research,
the following software packages are ideal to
supplement high school and advanced middle
school chemistry lessons. The software can also
be used as a tool for student science projects.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 10
 - Darpa wants the organisms to be fortified
with molecules that bolster cell ... also plans to
throw $20 million into a new synthetic
biology program, and $7.5 ... with which we
sequence, analyze and functionally edit cellular
genomes. ... world (a debate largely about non-
ph View the profiles of professionals named
WILLIAM HARMS on LinkedIn. ... Steel Studios,
Senior Editor at PC Gamer, Executive Editor at
CNET Gamecenter ... Ops IPT Lead, Wideband
Global SATCOM Program at Boeing Satellite
Systems, Lead ... Skills
include molecular biological tools and stable
isotope forensics ysical harms or harms to well-
being)
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 11
 The actual molecule editing Java code of the JME
editor was translated into JavaScript with help of the
Google Web Toolkit compiler and a custom library
that emulates a subset of the GUI features of the Java
runtime environment. In this process, the editor was
enhanced by additional functionalities including a
substituent menu, copy/paste, drag and drop and
undo/redo capabilities and an integrated help. In
addition to desktop computers, the editor supports
molecule editing on touch devices, including iPhone,
iPad and Android phones and tablets. In analogy to
JME the new editor is named JSME. This new molecule
editor is compact, easy to use and easy to
incorporate into web pages.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 12
 A free molecule editor written in JavaScript was developed
and is released under the terms of permissive BSD license.
The editor is compatible with JME, has practically the same
user interface as well as the web application programming
interface. The JSME editor is available for download from
the project web page.
 We described development and the capabilities of JSME, a
free molecule editor written in JavaScript. JSME was
developed as direct successor of the popular JME applet,
using the JME codebase, therefore although being a new
program, it benefits from 15 years of user feedback and
bug fixing. JSME is released under the permissive BSD
license, which allows the editor to be used freely in both
nonprofit and commercial environments. Implementation
of JSME in web pages is very simple; therefore we hope
that this new molecule editor will become a useful
component of numerous new, exciting cheminformatics
Internet tools and web services.
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 13
 ChemDoodle 2D Sketcher.(31.01.15)
 http://web.chemdoodle.com/demos/sketcher webcit
e
 ChemWriterhttp://metamolecular.com/chemwriter/ w
ebcite
 Elementalhttp://www.dotmatics.com/products/eleme
ntal/ webcite
 JSDrawhttp://www.scilligence.com/Web/JSDraw.aspx
webcite
 jsMolEditorhttp://chemhack.com/jsmoleditor/ webcit
e
 Ketcherhttp://ggasoftware.com/opensource/ketcher
webcite
 Marvin for JavaScriptht
UNIVERSITY OF
EDUCATION,OKARA CAMPUS 14

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Molecule editor

  • 1. Submitted to:Sir InamUlHaq Submitted by:Asma Gulzar Roll No.05 BS(hons)Chemistry 1st Semester UNIVERSITY OF EDUCATION 1 UNIVERSITY OF EDUCATION,OKARA CAMPUS
  • 2.  Introduction  Motivation OR Objectives  Importance& Scope  Comparison  Findings  Summary  Conclusion  References 2 UNIVERSITY OF EDUCATION,OKARA CAMPUS
  • 3.  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. 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, and Molecule Slicer 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 and SMILES, respectively. UNIVERSITY OF EDUCATION,OKARA CAMPUS 3
  • 4.  Students can use the molecule editor to learn how to create molecules. The molecule editor allows students to draw molecules that follow the rules for covalent bond formation and formal charge, even if the molecules are chemically impossible, are unstable, or do not exist in living systems. The molecule editor warns students if they try to submit a structure that is chemically impossible. UNIVERSITY OF EDUCATION,OKARA CAMPUS 4
  • 5.  The JME Molecular Editor is a Java applet with which one can make and edit drawings, both of molecules and of reactions (including generation of substructure queries), and can display molecules within an HTML page. The editor can generate Daylight SMILES or MDL Molfiles of the created structures.  The JME Editor was written by Peter Ertl while at Comenius University and later at Ciba-Geigy, Basel.  It is available free for non-commercial use and has become a standard for molecular-structure input on the web.[  JME has been ported to JavaScript using the Google Web Toolkit (GWT). In analogy to JME the JavaScript editor is named JSME  UNIVERSITY OF EDUCATION,OKARA CAMPUS 5
  • 6.  A molecule editor, i.e. a program facilitating graphical input and interactive editing of molecules, is an indispensable part of every cheminformatics or molecular processing system. Today, when a web browser has become the universal scientific user interface, a tool to edit molecules directly within the web browser is essential. One of the most popular tools for molecular structure input on the web is the JME applet. Since its release nearly 15 years ago, however the web environment has changed and Java applets are facing increasing implementation hurdles due to their maintenance and support requirements, as well as security issues. This prompted us to update the JME editor and port it to a modern Internet programming language - JavaScript. UNIVERSITY OF EDUCATION,OKARA CAMPUS 6
  • 7.  A full-featured, multifunction computer program to analyze and edit digital ... Belgium, France, Germany, Luxembourg, Netherlands, Switzerland, United Kingdom, United States, Other Country ... Intuitive, ready-to-use functions (buttons) provide molecularweight ... Compare and evaluate multiple gel images for analysis. UNIVERSITY OF EDUCATION,OKARA CAMPUS 7
  • 8.  Molecular relationship between field and vaccine strain of measles virus ... Bio- edit and MEGA- 5 software to find evolutionary relationship between ... Pakistan has made significant improvement in EPI coverage in comparison to India and ... strategy is required to compete with other countries of the region.  In experimental molecular biology, bioinformatics techniques such as image and signal processing ... Comparing multiple sequences manually turned out to be impractical. .... The sequences of different genes or proteins may be aligned side-by-side to measure their similarity. ..... Open-source bioinformatics softwar UNIVERSITY OF EDUCATION,OKARA CAMPUS 8
  • 10.  The Drawing mode will allow you to draw a Carbon on your spectral window just by clicking on any empty field. Clicking on any existing atom will add an additional carbon. If you click on a single bond, you will get a double bond (clicking on a double bond will draw a triple bond).  Although designed for University level research, the following software packages are ideal to supplement high school and advanced middle school chemistry lessons. The software can also be used as a tool for student science projects. UNIVERSITY OF EDUCATION,OKARA CAMPUS 10
  • 11.  - Darpa wants the organisms to be fortified with molecules that bolster cell ... also plans to throw $20 million into a new synthetic biology program, and $7.5 ... with which we sequence, analyze and functionally edit cellular genomes. ... world (a debate largely about non- ph View the profiles of professionals named WILLIAM HARMS on LinkedIn. ... Steel Studios, Senior Editor at PC Gamer, Executive Editor at CNET Gamecenter ... Ops IPT Lead, Wideband Global SATCOM Program at Boeing Satellite Systems, Lead ... Skills include molecular biological tools and stable isotope forensics ysical harms or harms to well- being) UNIVERSITY OF EDUCATION,OKARA CAMPUS 11
  • 12.  The actual molecule editing Java code of the JME editor was translated into JavaScript with help of the Google Web Toolkit compiler and a custom library that emulates a subset of the GUI features of the Java runtime environment. In this process, the editor was enhanced by additional functionalities including a substituent menu, copy/paste, drag and drop and undo/redo capabilities and an integrated help. In addition to desktop computers, the editor supports molecule editing on touch devices, including iPhone, iPad and Android phones and tablets. In analogy to JME the new editor is named JSME. This new molecule editor is compact, easy to use and easy to incorporate into web pages. UNIVERSITY OF EDUCATION,OKARA CAMPUS 12
  • 13.  A free molecule editor written in JavaScript was developed and is released under the terms of permissive BSD license. The editor is compatible with JME, has practically the same user interface as well as the web application programming interface. The JSME editor is available for download from the project web page.  We described development and the capabilities of JSME, a free molecule editor written in JavaScript. JSME was developed as direct successor of the popular JME applet, using the JME codebase, therefore although being a new program, it benefits from 15 years of user feedback and bug fixing. JSME is released under the permissive BSD license, which allows the editor to be used freely in both nonprofit and commercial environments. Implementation of JSME in web pages is very simple; therefore we hope that this new molecule editor will become a useful component of numerous new, exciting cheminformatics Internet tools and web services. UNIVERSITY OF EDUCATION,OKARA CAMPUS 13
  • 14.  ChemDoodle 2D Sketcher.(31.01.15)  http://web.chemdoodle.com/demos/sketcher webcit e  ChemWriterhttp://metamolecular.com/chemwriter/ w ebcite  Elementalhttp://www.dotmatics.com/products/eleme ntal/ webcite  JSDrawhttp://www.scilligence.com/Web/JSDraw.aspx webcite  jsMolEditorhttp://chemhack.com/jsmoleditor/ webcit e  Ketcherhttp://ggasoftware.com/opensource/ketcher webcite  Marvin for JavaScriptht UNIVERSITY OF EDUCATION,OKARA CAMPUS 14