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changeset 20:21d29a7f13d8

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Fri, 31 May 2013 22:31:45 +0200
parents a03d5daa3bf9
children 7c84cfa515e0
files chemfp_clustering/butina_clustering.xml chemfp_clustering/nxn_clustering.xml chemfp_mol2fps/mol2fps.xml chemfp_sdf2fps/sdf2fps.xml tool_dependencies.xml
diffstat 5 files changed, 8 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
--- a/chemfp_clustering/butina_clustering.xml	Wed May 29 17:42:28 2013 +0200
+++ b/chemfp_clustering/butina_clustering.xml	Fri May 31 22:31:45 2013 +0200
@@ -2,6 +2,7 @@
     <description>of molecular fingerprints</description>
     <requirements>
         <requirement type="package" version="1.1p1">chemfp</requirement>
+        <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command interpreter='python'>
         butina_clustering.py 
--- a/chemfp_clustering/nxn_clustering.xml	Wed May 29 17:42:28 2013 +0200
+++ b/chemfp_clustering/nxn_clustering.xml	Fri May 31 22:31:45 2013 +0200
@@ -5,6 +5,7 @@
         <requirement type="package" version="1.1p1">chemfp</requirement>
         <requirement type="package" version="1.2.1">matplotlib</requirement>
         <requirement type="package" version="0.12">scipy</requirement>
+        <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command interpreter='python'>
         nxn_clustering.py 
--- a/chemfp_mol2fps/mol2fps.xml	Wed May 29 17:42:28 2013 +0200
+++ b/chemfp_mol2fps/mol2fps.xml	Fri May 31 22:31:45 2013 +0200
@@ -4,6 +4,7 @@
     <requirements>
         <requirement type="package" version="1.1p1">chemfp</requirement>
         <requirement type="package" version="2012_12_1">rdkit</requirement>
+        <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command>
         #set $fptype = $fp_opts.fp_opts_selector
--- a/chemfp_sdf2fps/sdf2fps.xml	Wed May 29 17:42:28 2013 +0200
+++ b/chemfp_sdf2fps/sdf2fps.xml	Fri May 31 22:31:45 2013 +0200
@@ -3,6 +3,7 @@
     <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
     <requirements>
         <requirement type="package" version="1.1p1">chemfp</requirement>
+        <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command>
         sdf2fps --pubchem "${infile}" > "${outfile}"
--- a/tool_dependencies.xml	Wed May 29 17:42:28 2013 +0200
+++ b/tool_dependencies.xml	Fri May 31 22:31:45 2013 +0200
@@ -1,7 +1,7 @@
 <?xml version='1.0' encoding='utf-8'?>
 <tool_dependency>
     <package name="rdkit" version="2012_12_1">
-        <repository changeset_revision="8df0530b1c1c" name="package_rdkit_2012_12" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
+        <repository changeset_revision="5b30ea84ba25" name="package_rdkit_2012_12" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
     </package>
     <package name="numpy" version="1.7.1">
         <repository changeset_revision="ad6ebe2c75ef" name="package_numpy_1_7" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
@@ -15,4 +15,7 @@
     <package name="scipy" version="0.12.0">
         <repository changeset_revision="096765cc084f" name="package_scipy_0_12" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
     </package>
+    <package name="openbabel" version="2.3.2">
+        <repository changeset_revision="3a993ff17df5" name="package_openbabel_2_3" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
+    </package>
 </tool_dependency>
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