| Previous changeset 0:7a4306d69801 (2020-05-04) Next changeset 2:7255688c77f3 (2020-07-28) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit dff183f4eb2d3df42917ec4fed0fbdb2ea11e19a" |
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modified:
select_points_SDF.py select_points_SDF.xml test-data/select_points_output.sdf test-data/select_points_output_v3000.sdf |
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| diff -r 7a4306d69801 -r 8e214e52e461 select_points_SDF.py --- a/select_points_SDF.py Mon May 04 07:41:13 2020 -0400 +++ b/select_points_SDF.py Thu May 21 10:55:41 2020 -0400 |
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| @@ -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 |
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| diff -r 7a4306d69801 -r 8e214e52e461 select_points_SDF.xml --- a/select_points_SDF.xml Mon May 04 07:41:13 2020 -0400 +++ b/select_points_SDF.xml Thu May 21 10:55:41 2020 -0400 |
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| @@ -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> |
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| diff -r 7a4306d69801 -r 8e214e52e461 test-data/select_points_output.sdf --- a/test-data/select_points_output.sdf Mon May 04 07:41:13 2020 -0400 +++ b/test-data/select_points_output.sdf Thu May 21 10:55:41 2020 -0400 |
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| @@ -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 |
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| diff -r 7a4306d69801 -r 8e214e52e461 test-data/select_points_output_v3000.sdf --- a/test-data/select_points_output_v3000.sdf Mon May 04 07:41:13 2020 -0400 +++ b/test-data/select_points_output_v3000.sdf Thu May 21 10:55:41 2020 -0400 |
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| @@ -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 |