Mercurial > repos > bgruening > rdock_sort_filter
comparison select_points_SDF.py @ 5:cc3fc71ef636 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit dff183f4eb2d3df42917ec4fed0fbdb2ea11e19a"
author | bgruening |
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date | Thu, 21 May 2020 10:56:55 -0400 |
parents | c88da0252e85 |
children |
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4:c88da0252e85 | 5:cc3fc71ef636 |
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53 return select | 53 return select |
54 | 54 |
55 | 55 |
56 def sdfout(centers, writer): | 56 def sdfout(centers, writer): |
57 n = len(centers) | 57 n = len(centers) |
58 writer.write("Frankenstein_ligand\nGalaxy select_points_sdf tool\n\n") | 58 writer.write("Frankenstein ligand\n00000000000000000000 3D\nCreated in Galaxy\n") |
59 writer.write("%3d 0 0 0 0 0 0 0 0 0999 V2000\n" % n) | 59 writer.write("%3d 0 0 0 0 0 0 0 0 0999 V2000\n" % n) |
60 for record in centers: | 60 for record in centers: |
61 x, y, z = record | 61 x, y, z = record |
62 writer.write("%10.4f%10.4f%10.4f C 0 0 0 0 0 0 0 0 0 0 0 0\n" % (x, y, z)) | 62 writer.write("%10.4f%10.4f%10.4f C 0 0 0 0 0 0 0 0 0 0 0 0\n" % (x, y, z)) |
63 | 63 |