changeset 0:990bc67ae114 draft

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/repository_dependencies.xml	Thu Dec 05 14:16:25 2013 -0500
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+<?xml version="1.0"?>
+<repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format).">
+    <repository changeset_revision="8714f927a6ee" name="molecule_datatypes" owner="iuc" toolshed="http://testtoolshed.g2.bx.psu.edu" />
+</repositories>

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/spectral_hk.xml	Thu Dec 05 14:16:25 2013 -0500
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+<tool id="spectral_hk" name="Spectral Hk" version="0.1.0">
+    <description>Convert InChis to spectral hashcodes</description>
+    <requirements>
+        <requirement type="package" version="0.1">spectral_hk</requirement>
+    </requirements>
+    <command>
+        spectral_hk $input > $output 2>/dev/null
+    </command>
+
+    <inputs>
+        <param format="inchi" name="input" type="data" label="Input File" />
+    </inputs>
+    <outputs>
+        <data format="tab" name="output" />
+    </outputs>
+    <tests>
+      <test>
+          <param name="input" value="examples.txt" />
+          <output name="output" file="result_spectral_hk.tab" compare="sim_size" />
+      </test>
+    </tests>
+    <help>
+**What it does**
+
+Spectral_hk converts InChis into spectral hash codes. A spectral hash code is a 30-character (150-bit) alphanumeric hash string that uniquely encodes an InChI. See the following example:
+
+.. image:: $PATH_TO_IMAGES/bild.png
+
+DMLC7QBAS17P7JKN43WHM2J1VA67GL</help>
+</tool>

Binary file static/images/bild.png has changed

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_dependencies.xml	Thu Dec 05 14:16:25 2013 -0500
@@ -0,0 +1,21 @@
+<?xml version="1.0"?>
+<tool_dependency>
+    <package name="spectral_hk" version="0.1">
+        <install version="0.1">
+            <actions>
+                <action type="shell_command">git clone https://bitbucket.org/ncgc/spectral_hk.git</action>
+                <action type="shell_command">git reset --hard 4c2d2f36708798bbe49a4633df246fa065e2268a</action>
+                <action type="shell_command">make</action>
+                <action type="move_file">
+                    <source>spectral_hk</source>
+                    <destination>$INSTALL_DIR/bin</destination>
+                </action>
+                <action type="set_environment">
+                    <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/bin</environment_variable>
+                </action>
+            </actions>
+        </install>
+        <readme>Compiling spectral_hk requires a C compiler (typically gcc)</readme>
+    </package>
+</tool_dependency>
+