Updating chemicaltoolbox/rdkit from version 2020.03.4 to 2024.09.3

bgruening · Dec 2, 2024 · b490fc8 · b490fc8
1 parent f8d8a93
commit b490fc8
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Showing 4 changed files with 5 additions and 5 deletions.
diff --git a/chemicaltoolbox/rdkit/enumerate_charges.xml b/chemicaltoolbox/rdkit/enumerate_charges.xml
@@ -1,7 +1,7 @@
 <tool id="enumerate_charges" name="Enumerate changes" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
     <description>calculated with Dimorphite DL and RDKit</description>
     <macros>
-        <token name="@TOOL_VERSION@">2020.03.4</token>
+        <token name="@TOOL_VERSION@">2024.09.3</token>
         <token name="@GALAXY_VERSION@">0</token>
     </macros>
       <requirements>

diff --git a/chemicaltoolbox/rdkit/rdconf.xml b/chemicaltoolbox/rdkit/rdconf.xml
@@ -1,7 +1,7 @@
 <tool id="rdconf" name="RDConf: Low-energy ligand conformer search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
     <description>using RDKit</description>
     <macros>
-        <token name="@TOOL_VERSION@">2020.03.4</token>
+        <token name="@TOOL_VERSION@">2024.09.3</token>
         <token name="@GALAXY_VERSION@">0</token>
     </macros>
       <requirements>

diff --git a/chemicaltoolbox/rdkit/rdkit_descriptors.xml b/chemicaltoolbox/rdkit/rdkit_descriptors.xml
@@ -1,8 +1,8 @@
 <tool id="ctb_rdkit_descriptors" name="Descriptors" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
     <description>calculated with RDKit</description>
     <macros>
-        <token name="@TOOL_VERSION@">2020.03.4</token>
-        <token name="@GALAXY_VERSION@">1</token>
+        <token name="@TOOL_VERSION@">2024.09.3</token>
+        <token name="@GALAXY_VERSION@">0</token>
     </macros>
     <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
     <requirements>

diff --git a/chemicaltoolbox/rdkit/sdf_to_tab.xml b/chemicaltoolbox/rdkit/sdf_to_tab.xml
@@ -1,6 +1,6 @@
 <tool id="sdf_to_tab" name="Extract values from an SD-file" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
     <macros>
-        <token name="@TOOL_VERSION@">2020.03.4</token>
+        <token name="@TOOL_VERSION@">2024.09.3</token>
         <token name="@GALAXY_VERSION@">0</token>
     </macros>
     <description>into a tabular file using RDKit</description>