Mercurial > repos > bgruening > rdock_sort_filter
diff select_points_SDF.py @ 5:cc3fc71ef636 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit dff183f4eb2d3df42917ec4fed0fbdb2ea11e19a"
author | bgruening |
---|---|
date | Thu, 21 May 2020 10:56:55 -0400 |
parents | c88da0252e85 |
children |
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--- a/select_points_SDF.py Mon May 04 07:42:00 2020 -0400 +++ b/select_points_SDF.py Thu May 21 10:56:55 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