| Previous changeset 1:8b9b960c9409 (2019-05-07) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0" |
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modified:
prepare_receptor.xml test-data/3u1i_for_DM.pdbqt |
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| diff -r 8b9b960c9409 -r 05a13d377b28 prepare_receptor.xml --- a/prepare_receptor.xml Tue May 07 13:32:31 2019 -0400 +++ b/prepare_receptor.xml Tue Jul 28 08:18:41 2020 -0400 |
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| @@ -1,7 +1,11 @@ -<tool id="prepare_receptor" name="Prepare receptor" version="0.1.0"> +<tool id="prepare_receptor" name="Prepare receptor" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <macros> + <token name="@TOOL_VERSION@">1.5.7</token> + <token name="@GALAXY_VERSION@">0</token> + </macros> <description>Tool to prepare receptor for docking with Autodock Vina</description> <requirements> - <requirement type="package" version="1.5.6">mgltools</requirement> + <requirement type="package" version="@TOOL_VERSION@">mgltools</requirement> </requirements> <stdio> <exit_code range="1" /> |
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| diff -r 8b9b960c9409 -r 05a13d377b28 test-data/3u1i_for_DM.pdbqt --- a/test-data/3u1i_for_DM.pdbqt Tue May 07 13:32:31 2019 -0400 +++ b/test-data/3u1i_for_DM.pdbqt Tue Jul 28 08:18:41 2020 -0400 |
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| @@ -450,29 +450,29 @@ ATOM 449 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 0.127 C ATOM 450 N SER B 9 21.269 10.724 14.011 1.00 0.00 -0.344 N ATOM 451 HN SER B 9 21.367 9.849 14.527 1.00 0.00 0.163 HD -ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.202 C -ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.301 A -ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.270 OA +ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.192 C +ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.183 C +ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.280 OA ATOM 455 CB SER B 9 18.863 10.301 14.115 1.00 0.00 0.198 C ATOM 456 OG SER B 9 19.383 9.128 14.714 1.00 0.00 -0.398 OA ATOM 457 HG SER B 9 18.710 8.461 14.786 1.00 0.00 0.209 HD -ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 0.031 N -ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.252 A -ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.238 A -ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.286 OA -ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.043 A -ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.037 C -ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.251 C +ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 -0.337 N +ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.086 A +ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.195 A +ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.302 OA +ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.027 A +ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.034 C +ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.108 C ATOM 465 N PRO B 11 17.891 13.991 16.272 1.00 0.00 0.000 N -ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.091 C -ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.223 C -ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.273 OA +ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.112 C +ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.264 C +ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.251 OA ATOM 469 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 0.018 C -ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.054 C -ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.263 A -ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.347 N -ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.163 HD -ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.177 C +ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.024 C +ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.083 A +ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.333 N +ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.165 HD +ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.178 C ATOM 475 C GLU B 12 14.328 14.221 20.679 1.00 0.00 0.241 C ATOM 476 O GLU B 12 14.948 13.156 20.778 1.00 0.00 -0.271 OA ATOM 477 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 0.045 C |