Mercurial > repos > bgruening > rxdock_rbcavity

changeset 1:583dcdbdbf42 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
author bgruening
date Sat, 25 Apr 2020 08:58:47 -0400
parents e99f861ba68a
children 7fac8e7a12d5
files rbcavity.xml rdock_macros.xml rxdock_macros.xml test-data/receptor.prm test-data/wrong_receptor.prm
diffstat 5 files changed, 19 insertions(+), 13 deletions(-) [+]
line wrap: on
line diff
--- a/rbcavity.xml	Sat Apr 04 15:04:13 2020 -0400
+++ b/rbcavity.xml	Sat Apr 25 08:58:47 2020 -0400
@@ -1,7 +1,7 @@
 <tool id="rxdock_rbcavity" name="rxDock cavity definition" version="0.1">
     <description>- generate the active site definition needed for rxDock docking</description>
     <macros>
-        <import>rdock_macros.xml</import>
+        <import>rxdock_macros.xml</import>
     </macros>
     <expand macro="requirements"/>
     <command><![CDATA[
--- a/rdock_macros.xml	Sat Apr 04 15:04:13 2020 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,12 +0,0 @@
-<macros>
-    <xml name="citations">
-        <citations>
-            <citation type="doi">10.1371/journal.pcbi.1003571</citation>
-        </citations>
-    </xml>
-    <xml name="requirements">
-        <requirements>
-            <requirement type="package" version="2013.1.0_b93747f3">rxdock</requirement>
-        </requirements>
-    </xml>
-</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/rxdock_macros.xml	Sat Apr 25 08:58:47 2020 -0400
@@ -0,0 +1,12 @@
+<macros>
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.1371/journal.pcbi.1003571</citation>
+        </citations>
+    </xml>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="2013.1.0_b93747f3">rxdock</requirement>
+        </requirements>
+    </xml>
+</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/receptor.prm	Sat Apr 25 08:58:47 2020 -0400
@@ -0,0 +1,3 @@
+RBT_PARAMETER_FILE_V1.00
+RECEPTOR_FILE receptor.mol2
+RECEPTOR_FLEX 3.0
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/wrong_receptor.prm	Sat Apr 25 08:58:47 2020 -0400
@@ -0,0 +1,3 @@
+RBT_PARAMETER_FILE_V1.00
+RECEPTOR_FILE a_terrible_mistake.mol2
+RECEPTOR_FLEX 3.0