# HG changeset patch
# User bgruening
# Date 1590072707 0
# Node ID 2c6653fb7ad2255c737f5ed161a23912c4ff0686
# Parent  355c1759835c04371f01eca09d6910d51c62285a
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit dff183f4eb2d3df42917ec4fed0fbdb2ea11e19a"

diff -r 355c1759835c -r 2c6653fb7ad2 select_points_SDF.py
--- 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
diff -r 355c1759835c -r 2c6653fb7ad2 select_points_SDF.xml
--- 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>
diff -r 355c1759835c -r 2c6653fb7ad2 test-data/select_points_output.sdf
--- 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
diff -r 355c1759835c -r 2c6653fb7ad2 test-data/select_points_output_v3000.sdf
--- 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