Mercurial > repos > bgruening > ctb_frankenstein_ligand

comparison select_points_SDF.py @ 1:8e214e52e461 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 10:55:41 -0400
parents 7a4306d69801
children
comparison
equal deleted inserted replaced
0:7a4306d69801 1:8e214e52e461
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