Mercurial > repos > bgruening > rdock_rbcavity

changeset 6:744a777e9f90 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 10:56:13 -0400
parents 82193638d0c5
children 7e5c2e4bc227
files select_points_SDF.py test-data/select_points_output.sdf test-data/select_points_output_v3000.sdf
diffstat 3 files changed, 7 insertions(+), 7 deletions(-) [+]
line wrap: on
line diff
--- a/select_points_SDF.py	Mon May 04 07:41:40 2020 -0400
+++ b/select_points_SDF.py	Thu May 21 10:56:13 2020 -0400
@@ -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/test-data/select_points_output.sdf	Mon May 04 07:41:40 2020 -0400
+++ b/test-data/select_points_output.sdf	Thu May 21 10:56:13 2020 -0400
@@ -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 07:41:40 2020 -0400
+++ b/test-data/select_points_output_v3000.sdf	Thu May 21 10:56:13 2020 -0400
@@ -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