Mercurial > repos > bgruening > ctb_frankenstein_ligand

changeset 1:2c6653fb7ad2 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit dff183f4eb2d3df42917ec4fed0fbdb2ea11e19a"
author bgruening
date Thu, 21 May 2020 14:51:47 +0000
parents 355c1759835c
children 1421c93f9385
files select_points_SDF.py select_points_SDF.xml test-data/select_points_output.sdf test-data/select_points_output_v3000.sdf
diffstat 4 files changed, 8 insertions(+), 8 deletions(-) [+]
line wrap: on
line diff
--- a/select_points_SDF.py	Mon May 04 11:39:06 2020 +0000
+++ b/select_points_SDF.py	Thu May 21 14:51:47 2020 +0000
@@ -55,7 +55,7 @@
 
 def sdfout(centers, writer):
     n = len(centers)
-    writer.write("Frankenstein_ligand\nGalaxy select_points_sdf tool\n\n")
+    writer.write("Frankenstein ligand\n00000000000000000000 3D\nCreated in Galaxy\n")
     writer.write("%3d  0  0  0  0  0  0  0  0  0999 V2000\n" % n)
     for record in centers:
         x, y, z = record
--- a/select_points_SDF.xml	Mon May 04 11:39:06 2020 +0000
+++ b/select_points_SDF.xml	Thu May 21 14:51:47 2020 +0000
@@ -1,4 +1,4 @@
-<tool id="ctb_frankenstein_ligand" name="Create Frankenstein ligand" version="0.1.0">
+<tool id="ctb_frankenstein_ligand" name="Create Frankenstein ligand" version="0.1.1">
     <description>for docking active site definition</description>
     <requirements>
         <requirement type="package" version="3.7">python</requirement>
--- a/test-data/select_points_output.sdf	Mon May 04 11:39:06 2020 +0000
+++ b/test-data/select_points_output.sdf	Thu May 21 14:51:47 2020 +0000
@@ -1,6 +1,6 @@
-Frankenstein_ligand
-Galaxy select_points_sdf tool
-
+Frankenstein ligand
+00000000000000000000 3D
+Created in Galaxy
  43  0  0  0  0  0  0  0  0  0999 V2000
     9.8790   -5.4960   26.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
     7.1910   -5.0190   26.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
--- a/test-data/select_points_output_v3000.sdf	Mon May 04 11:39:06 2020 +0000
+++ b/test-data/select_points_output_v3000.sdf	Thu May 21 14:51:47 2020 +0000
@@ -1,6 +1,6 @@
-Frankenstein_ligand
-Galaxy select_points_sdf tool
-
+Frankenstein ligand
+00000000000000000000 3D
+Created in Galaxy
  43  0  0  0  0  0  0  0  0  0999 V2000
     9.8790   -5.4960   26.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
     7.1910   -5.0190   26.2290 C   0  0  0  0  0  0  0  0  0  0  0  0