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annotate test-data/NEQGamma_ofrict2.txt @ 2:e0ecaf2d05fb draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:39:27 +0000
parents 078dfd7fb26d
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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2
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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1 #x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
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72 0.00014000 -61646.19561450 -1857.22940676 81.14055026 -132.89858804
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
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73 0.00014200 -101891.36043540 -2445.03687958 87.72554000 -155.00683647
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
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74 0.00014400 -132974.69188650 -2020.12571316 94.72632160 -212.73380806
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
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75 0.00014600 -137663.38560000 -694.65979328 102.11343515 -303.03427244
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
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76 0.00014800 -101707.77133650 399.45884033 109.86826252 -358.25769139
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
77 0.00015000 -29564.63915700 261.60803247 117.98170165 -377.49069744
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
78 0.00015200 51251.58621300 -411.84112715 126.43906153 -370.25980842
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
79 0.00015400 113180.97832800 -211.80655002 135.20886135 -370.18806573
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
80 0.00015600 138567.47375250 1048.42865059 144.24815584 -378.03850570
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
81 0.00015800 127159.72719000 2228.83367262 153.50681670 -350.28522288
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
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82 0.00016000 82819.23176700 2103.57181338 162.93055802 -236.12084910
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
83 0.00016200 17812.41872085 519.62486357 172.45987082 -39.62300894
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
84 0.00016400 -36119.00680350 -1028.87788255 182.04578703 165.67530387
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
85 0.00016600 -110519.23112100 -2540.67939713 191.65166966 290.61170437
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
86 0.00016800 -106921.60660530 -1586.40765558 201.20240370 307.48058498
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
87 0.00017000 -76446.40564200 -608.74088555 210.62157891 271.62818673
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
88 0.00017200 -23322.73389000 -98.48751533 219.84153297 271.64664462
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
89 0.00017400 29707.45251000 132.55950431 228.81209036 334.73930429
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
90 0.00017600 74300.37906600 621.24243204 237.48578959 407.50929217
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
91 0.00017800 98741.98990950 1466.14801470 245.79589327 425.12644069
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
92 0.00018000 93913.58523300 2072.72739658 253.65590701 373.98926679
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
93 0.00018200 59684.08905900 1660.92937662 260.99073544 290.53799094
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
94 0.00018400 15614.32887000 478.60229674 267.76055483 264.55674776
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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parents: 1
diff changeset
95 0.00018600 -11599.31914500 -357.28218104 273.94457599 316.00064189
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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96 0.00018800 -10596.93693600 -317.58912475 279.50299875 443.03461174
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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97 0.00019000 8761.45959900 261.97719041 284.36758829 522.35499452
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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98 0.00019200 27201.03162900 850.01206613 288.46962428 552.79203880
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
99 0.00019400 36952.05022500 1243.59320758 291.77115090 557.71641457
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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100 0.00019600 38399.36686650 1400.77162096 294.26533754 551.08843935
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
101 0.00019800 30865.52299050 1206.09019462 295.95010795 520.02631775
e0ecaf2d05fb "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 1
diff changeset
102 0.00020000 10694.24856900 434.54629645 296.80389411 446.71891701