Mercurial > repos > bernhardlutz > spectral_hk
changeset 0:990bc67ae114 draft
Uploaded
author | bernhardlutz |
---|---|
date | Thu, 05 Dec 2013 14:16:25 -0500 |
parents | |
children | dca7f62c7288 |
files | repository_dependencies.xml spectral_hk.xml static/images/bild.png tool_dependencies.xml |
diffstat | 4 files changed, 55 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Thu Dec 05 14:16:25 2013 -0500 @@ -0,0 +1,4 @@ +<?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 @@ -0,0 +1,30 @@ +<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:: $PATH_TO_IMAGES/bild.png + +DMLC7QBAS17P7JKN43WHM2J1VA67GL</help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Thu Dec 05 14:16:25 2013 -0500 @@ -0,0 +1,21 @@ +<?xml version="1.0"?> +<tool_dependency> + <package name="spectral_hk" version="0.1"> + <install version="0.1"> + <actions> + <action type="shell_command">git clone https://bitbucket.org/ncgc/spectral_hk.git</action> + <action type="shell_command">git reset --hard 4c2d2f36708798bbe49a4633df246fa065e2268a</action> + <action type="shell_command">make</action> + <action type="move_file"> + <source>spectral_hk</source> + <destination>$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> +