Mercurial > repos > bgruening > package_rdkit_2012_12

changeset 0:4686baed8eb2

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Uploaded
author bgruening
date Wed, 24 Apr 2013 18:37:10 -0400
parents
children 0ec8472503bf
files tool_dependencies.xml
diffstat 1 files changed, 41 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_dependencies.xml	Wed Apr 24 18:37:10 2013 -0400
@@ -0,0 +1,41 @@
+<tool_dependency>
+    <package name="numpy" version="1.7.1">
+	<repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="c3041382815c" prior_installation_required="True" />
+    </package>
+    <package name="boost" version="1.53.0">
+	<repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_boost_1_53" owner="bgruening" changeset_revision="9c5da36668d3" prior_installation_required="True" />
+    </package>
+
+    <package name="rdkit" version="2012_12_1">
+        <install version="1.0">
+            <actions>
+                <action type="set_environmnet_for_install">
+                    <package name="numpy" version="1.7.1">
+                        <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="c3041382815c" />
+                    </package>
+                </action>
+                <action type="set_environmnet_for_install">
+                    <package name="boost" version="1.53.0">
+                        <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_boost_1_53" owner="bgruening" changeset_revision="9c5da36668d3" />
+                    </package>
+                </action>
+
+                <action type="download_by_url">http://downloads.sourceforge.net/project/rdkit/rdkit/Q4_2012/RDKit_2012_12_1.tgz</action>
+                <action type="shell_command">export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:`pwd`/lib/ &amp;&amp;
+                    export PYTHONPATH=$PYTHONPATH:`pwd`/ &amp;&amp;
+                    mkdir build &amp;&amp;
+                    cd build &amp;&amp;
+                    cmake .. -DBOOST_ROOT=$BOOST_ROOT_DIR -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/rdkit/ -DRDK_INSTALL_INTREE=OFF</action>
+                <action type="shell_command">cd ./build &amp;&amp; make </action>
+                <action type="shell_command">cd ./build &amp;&amp; make install</action>
+
+                <action type="set_environment">
+                    <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/rdkit/bin</environment_variable>
+                    <environment_variable name="PYTHONPATH" action="prepend_to">$INSTALL_DIR/rdkit/lib/</environment_variable>
+                    <environment_variable name="LD_LIBRARY_PATH" action="prepend_to">$INSTALL_DIR/boost/lib/</environment_variable>
+                </action>
+            </actions>
+        </install>
+        <readme>Compiling rdkit requires cmake, python headers, sqlite3, flex and bison.</package>
+    </tool>
+</and_dependency>