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diff PaDEL/PADEL-USED/license/README - CDK @ 0:a4a2ad5a214e draft default tip
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author | deepakjadmin |
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date | Thu, 05 Nov 2015 02:37:56 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/PaDEL/PADEL-USED/license/README - CDK Thu Nov 05 02:37:56 2015 -0500 @@ -0,0 +1,117 @@ +CDK The Chemical Development Kit + +Copyright 1997-2007 The CDK Development Team +License: LGPL, see doc/lgpl.license + +1. Introduction + +You are currently reading the README file for the Chemistry Development Project (CDK). +This project is hosted under http://cdk.sourceforge.net +Please refer to these pages for updated information and the latest version of the CDK. + +The CDK is an open-source library of algorithms for structural chemo- and bioinformatics, implemented in +the programming language Java(tm). The library is published under terms of the the +GNU Lesser General Public License. This has implications on what you can do with sources and +binaries of the CDK library. For details, please refer to the file LICENSE, which should have been +provided with this distribution. + +PLEASE NOTE: This is a library of useful data structures and algorithms to manipulated them +from the area of structural chemo- and bioinformatics. As such, it is intended for the use by +programmers, who wish to save some effort by reusing code. It is not intended for the enduser. +If you consider yourself to be more like user, you might not find what you wanted. +Please refer to other projects like the JChemPaint project (http://jchempaint.sourceforge.net) +or the Jmol project (http://jmol.sourceforge.net) for programs that actually take advantage of the +CDK library. + +2. Compiling + +Compiling and jar-ing the software is done with Jakarta's +Ant (http://jakarta.apache.org/ant/) and requires Java 1.5.0 or better: + +cdk/$ ls build.xml +build.xml +cdk/$ ant + +"ant -p" gives a list of possible compilation targets. The default target is 'dist-all', which +creates a number of .jar files in the 'dist' directory corresponding to subsets of the CDK +functionality. For convenience, one large .jar file containing everything can be created using the +target 'dist-large' (using the command "ant dist-large"). This is also created in dist/jar and is +typically named something like 'cdk-cvs-20060303.jar'. + +2.1 Creating the JavaDoc documentation for the API + +The JavaDoc documentation for the API describes all of the CDK classes in detail. It functions as +the user manual for the CDK, although you should also look at the list of examples and tutorials +below. This documentation is created by 'ant' from the Java source code for the CDK as follows: + +cdk/$ ls javadoc.xml +javadoc.xml +cdk/$ ant -buildfile javadoc.xml + +The documenation is created as a series of .html pages in doc/api. If you use firefox, you can read +the documentation using the following command: + +cdk/$ firefox doc/api/index.html + +3. Running tests + +After you compiled the code, you can do "ant test-all" to run the test suite of non-interactive, automated +tests. You might need to copy an appropriate junit.jar into your $ANT_HOME/lib +directory or somewhere else in your classpath. +Upon "ant dist-all test-dist-all test-all", you should see something like: + +test: +Running org.openscience.cdk.test.CDKTests +Tests run: 1065, Failures: 7, Errors: 1, Time elapsed: 27,55 sec + +As you can see, the vast majority of tests ran successfully, but that there +are failures and errors. The $CDK_HOME/reports/results.txt file contains +information about the outcome of the tests. Some tests might fail intentionally +to mark know issues in CDK. + +There are also run interactive tests, like the Controller2DTest. In order to try them, you can edit the "run" +target in the build.xml file to look like this: + + <target name="run" depends="dist"> + <java classname="org.openscience.cdk.test.ControllerTest" fork="yes"> + <arg value=""/> + <classpath> + <pathelement location="${dist}/jar/cdk.jar"/> + <pathelement path="${java.class.path}"/> + <pathelement location="."/> + <fileset dir="jar"> + <include name="*.jar"/> + </fileset> + </classpath> + </java> + </target> + +Then, a "ant run" should give you a window where you can add bonds to a given structure. +Currently, there are more than 2500 test, of which a large part tests the data, datadebug and +nonotify classes. + +4. Using CDK + +CDK is a class library intended to be used by other programs. It will not run +as a stand-alone program, although it contains some GUI- and command +line applications. In order to use the CDK in your program, you need to build +the distribution jars by running "ant dist-all". They will end up in +$CDK_HOME/dist/jar. Copy all cdk-*.jars as well as all jars from $CDK_HOME/jar +to the lib directory of the project for which you intend to have CDK support and +use them as you would use any other third party jar. + +Alternatively, run "ant dist-large" to create a jar cdk-svn-YYYYMMDD.jar in +$CDK_HOME/dist/jar. This large jar contains all the CDK code and all third +party libraries that code depends on. + +5. Examples and tutorials + +To get started using the CDK, you may be interested in the following websites which contain +examples and tutorials: +* http://www.chemistry-development-kit.org +* http://blue.chem.psu.edu/~rajarshi/code/java +* http://www.redbrick.dcu.ie/~noel/CDKJython.html + +Further examples can also be found in issues of the CDK News: +* http://cdknews.org/ +