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Version Autoupdate #1053

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Version Autoupdate #1053

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4 changes: 2 additions & 2 deletions chemicaltoolbox/autodock_vina/prepare_box/prepare_box.xml
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@@ -1,12 +1,12 @@
<tool id="prepare_box" name="Calculate the box parameters using RDKit" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
<macros>
<token name="@TOOL_VERSION@">2020.03.4</token>
<token name="@TOOL_VERSION@">2020.09.3</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<description>for an AutoDock Vina job from a ligand input file (confounding box)</description>
<requirements>
<requirement type="package" version="@TOOL_VERSION@">rdkit</requirement>
<requirement type="package" version="1.19.1">numpy</requirement>
<requirement type="package" version="1.19.5">numpy</requirement>
</requirements>
<command detect_errors="exit_code"><![CDATA[
python '$__tool_directory__/calc_vina_box_params.py'
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2 changes: 1 addition & 1 deletion chemicaltoolbox/im-pipelines/macros.xml
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@@ -1,5 +1,5 @@
<macros>
<token name="@TOOL_VERSION@">1.1.4</token>
<token name="@TOOL_VERSION@">1.1.6</token>
<xml name="requirements">
<requirements>
<requirement type="package" version="@TOOL_VERSION@">im-pipelines</requirement>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/rdkit/enumerate_charges.xml
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@@ -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@">2020.09.3</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<requirements>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/rdkit/rdkit_descriptors.xml
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@@ -1,6 +1,6 @@
<tool id="ctb_rdkit_descriptors" name="Descriptors" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
<macros>
<token name="@TOOL_VERSION@">2020.03.4</token>
<token name="@TOOL_VERSION@">2020.09.3</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<description>calculated with RDKit</description>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/rdkit/sdf_to_tab.xml
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@@ -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@">2020.09.3</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<description>into a tabular file using RDKit</description>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/rdock/rdock_macros.xml
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@@ -1,5 +1,5 @@
<macros>
<token name="@TOOL_VERSION@">2013.1-0</token>
<token name="@TOOL_VERSION@">2013.1</token>
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Oh that is an interesting one ....

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Hm, do you know what the -0 means here?

<xml name="citations">
<citations>
<citation type="doi">10.1371/journal.pcbi.1003571</citation>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/rdock/select_points_SDF.xml
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Expand Up @@ -5,7 +5,7 @@
<token name="@GALAXY_VERSION@">0</token>
</macros>
<requirements>
<requirement type="package" version="3.7">python</requirement>
<requirement type="package" version="3.9.1">python</requirement>
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</requirements>
<command detect_errors="exit_code"><![CDATA[
python '$__tool_directory__/select_points_SDF.py'
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2 changes: 1 addition & 1 deletion chemicaltoolbox/silicos-it/qed/silicos_qed.xml
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@@ -1,6 +1,6 @@
<tool id="ctb_silicos_qed" name="Drug-likeness" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
<macros>
<token name="@TOOL_VERSION@">2019.03.1</token>
<token name="@TOOL_VERSION@">2020.09.3</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<description>quantitative estimation (QED) with RDKit</description>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/sucos/sucos_cluster.xml
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Expand Up @@ -5,7 +5,7 @@
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements">
<requirement type="package" version="1.3.0">scipy</requirement>
<requirement type="package" version="1.6.0">scipy</requirement>
</expand>
<command detect_errors="exit_code"><![CDATA[
python '$__tool_directory__/sucos_cluster.py'
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2 changes: 1 addition & 1 deletion chemicaltoolbox/sucos/sucos_macros.xml
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@@ -1,5 +1,5 @@
<macros>
<token name="@TOOL_VERSION@">2020.03.4</token>
<token name="@TOOL_VERSION@">2020.09.3</token>
<xml name="citations">
<citations>
<citation type="doi">10.26434/chemrxiv.8100203.v1</citation>
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4 changes: 2 additions & 2 deletions tools/mafft/macros.xml
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@@ -1,7 +1,7 @@
<?xml version="1.0"?>
<macros>
<token name="@VERSION@">1</token>
<token name="@TOOL_VERSION@">7.464</token>
<token name="@VERSION@">0</token>
<token name="@TOOL_VERSION@">7.475</token>
<xml name="requirements">
<requirements>
<requirement type="package" version="@TOOL_VERSION@">mafft</requirement>
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588 changes: 294 additions & 294 deletions tools/mafft/mafft.xml
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