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annotate test-data/contacts2.dat @ 0:ee1f38eb220e draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
author chemteam
date Mon, 24 Aug 2020 06:08:17 -0400
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
parents:
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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13 2.236246918207714174e+01 1.913381443726771636e+01 2.853464479460228631e+01 2.984189291112873477e+01 2.576015600243841064e+01 2.412022583572324308e+01 2.628861573951028063e+01 2.888831789005203632e+01 3.031908473733390252e+01 2.914196939485607984e+01 3.314440644307257600e+01 2.741919136785747568e+01 3.114398505770900627e+01 3.169053680834523945e+01 2.859873439924459859e+01 2.628580408789655465e+01 2.859532360367816040e+01 2.420161412776883125e+01 2.436138473576242802e+01 2.171793328693241065e+01 2.183685844778639051e+01 1.721068005992612271e+01 2.012930602486381559e+01 1.558394337897992799e+01 1.796800376352793904e+01 2.021931854672749651e+01 1.730645616237321249e+01 1.708529046835063880e+01 2.096960914849915625e+01 1.922999564409907691e+01 2.128331601730524980e+01 2.379511353523746564e+01 2.440828609598785093e+01 2.552477744715208274e+01 2.194600797183849394e+01 2.037415307651445318e+01 2.328595351824621318e+01 2.262770936023481028e+01 1.950255828651408763e+01 2.214665606532353692e+01 2.008139874934560964e+01 1.721604763195152543e+01 2.013285004426045077e+01 2.197346690288978621e+01 1.910341010029528519e+01 1.857872665288736158e+01 2.244534010151731707e+01 2.238655683592764589e+01 1.996872036258834626e+01 1.775773573457009036e+01 1.461087765454991327e+01 1.222912514799508088e+01 1.454346410289975289e+01 1.423756241719116034e+01 1.038642374643426436e+01 1.064529477600587271e+01 1.354503735804726716e+01 1.224192960855935297e+01 9.681420562868391144e+00 1.305048570559100263e+01 1.462761795906043005e+01 1.601196973842438709e+01 1.416303544846158857e+01 1.059304853300177562e+01 1.268122383879630988e+01 1.497795442228641427e+01 1.264807137761318856e+01 9.211292781099404081e+00 8.422669217490932780e+00 1.012230782342330571e+01 8.999491413091750047e+00 5.278922168493794587e+00 7.811966547824828133e+00 1.019137862872072553e+01 8.335564050189814722e+00 7.370126311969752209e+00 1.229851029715059774e+01 1.133120934981029215e+01 1.293826761604746167e+01 1.571880716162490899e+01 1.573583274776291319e+01 1.586770405479544976e+01 1.367698696468946551e+01 1.078926020631190141e+01 1.636254624989063089e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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20 2.235931116573259558e+01 1.838689918969503623e+01 2.809531442015241254e+01 2.991707997497589133e+01 2.554003820953008130e+01 2.361043210855090990e+01 2.639451026627741470e+01 2.881623578791338502e+01 2.992275619265288711e+01 2.895342238546413682e+01 3.267192102594619740e+01 2.726658335445599946e+01 3.130590533615651694e+01 3.211584665222368074e+01 2.881719435805537444e+01 2.655779480162876283e+01 2.889256563582697268e+01 2.438845115366414618e+01 2.443342619496251800e+01 2.173726848501806330e+01 2.182395503155582261e+01 1.726995255827098674e+01 2.022341268233932254e+01 1.568495656170273733e+01 1.788134299994729304e+01 2.006489225484395078e+01 1.720559384609272868e+01 1.688610893692448656e+01 2.079669762095242547e+01 1.957048766282593277e+01 2.126939787778808721e+01 2.389873983111474942e+01 2.497241077538495446e+01 2.594363596050623499e+01 2.247803114530221791e+01 2.090099208080139448e+01 2.402783255765700332e+01 2.283605907900534504e+01 1.972895679404533453e+01 2.212269610657250851e+01 2.033922159504488292e+01 1.750076595554725500e+01 2.052654135417294867e+01 2.206434735063286467e+01 1.910764518756628050e+01 1.898177351868588758e+01 2.277933090588602738e+01 2.284398683842746891e+01 2.028207167049573556e+01 1.806008832080294013e+01 1.488167742341752131e+01 1.280172678216223936e+01 1.485063918814057082e+01 1.442217317869754289e+01 1.067675379287761928e+01 1.056886464410397153e+01 1.355310264865212488e+01 1.238121989210798723e+01 1.001146604663510686e+01 1.344073536369873700e+01 1.496734074021795813e+01 1.627809149822799739e+01 1.455823585533820008e+01 1.100262419188905660e+01 1.282829054931839075e+01 1.478657958538520667e+01 1.221333291205103144e+01 8.466330961485782680e+00 7.755932887218827787e+00 9.898622058632815524e+00 8.895624061218526890e+00 5.239685550620012400e+00 7.775610148877332151e+00 1.040518429834814818e+01 8.603757530839750700e+00 7.533140658409984702e+00 1.245121578077097091e+01 1.126072256628876822e+01 1.331461789968203391e+01 1.596019685551121547e+01 1.570999138552159913e+01 1.534668575603355833e+01 1.277721007765643435e+01 1.058366685485855996e+01 1.639759741382004776e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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41 2.277403530500008699e+01 2.066272286235132327e+01 3.001735157728495906e+01 3.071775725198116902e+01 2.609073272066572358e+01 2.411739246742898857e+01 2.710443677293477549e+01 2.962684700755486489e+01 3.006786131830814313e+01 2.994456038209191107e+01 3.299487787736571676e+01 2.802526198708400429e+01 3.195058026835853937e+01 3.203245352699595117e+01 2.917366922564244547e+01 2.676048807115822470e+01 2.854557978905203797e+01 2.362087694866882970e+01 2.404656936320557392e+01 2.156856384448176200e+01 2.208298246015806754e+01 1.761367811407505002e+01 2.091375819813951864e+01 1.647667283791978932e+01 1.876632071567954796e+01 2.120419916671354343e+01 1.861885644137590745e+01 1.759596482230730885e+01 2.139736866343140775e+01 1.985968235672373083e+01 2.106374493573468243e+01 2.382039336020979547e+01 2.453744740276093594e+01 2.572970641997481067e+01 2.241770998823590944e+01 2.028774040294407044e+01 2.309417309796170414e+01 2.226238298075664801e+01 1.902188116009504171e+01 2.169565790586549880e+01 1.988429768460411751e+01 1.689241784171834482e+01 1.965494662676556814e+01 2.169761535820788012e+01 1.881624339533786383e+01 1.888925786891848091e+01 2.277693743658653602e+01 2.270792105676137851e+01 2.010405395517160798e+01 1.782176211785914077e+01 1.450092162384483885e+01 1.198565675570191935e+01 1.430730688602554501e+01 1.389734020775621914e+01 1.012078815031041046e+01 1.040878788574403124e+01 1.329997290082196137e+01 1.181590779398056590e+01 9.391115942643653014e+00 1.293275205031332220e+01 1.427711158473050901e+01 1.583456116794538104e+01 1.433239527662922619e+01 1.057376941626681877e+01 1.285494381057971580e+01 1.505701143080571924e+01 1.285299163006702727e+01 9.238400179186525563e+00 8.610768894329712708e+00 1.093947043467438007e+01 9.510761542009550595e+00 6.202370147802005462e+00 8.860562083381214649e+00 1.065443474155601322e+01 8.289870483468629203e+00 7.475708723987952276e+00 1.242828144758557229e+01 1.095428128527785461e+01 1.282269448272494472e+01 1.556139215924647168e+01 1.579595364330670471e+01 1.584709649591364133e+01 1.377723744825748931e+01 1.119902981191483704e+01 1.684729856570790929e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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48 2.183679515824357864e+01 2.004411006855203681e+01 2.952648412314916726e+01 3.117417863299110437e+01 2.669016901350137871e+01 2.477210154059640246e+01 2.814963579791571036e+01 3.049570321058916278e+01 3.092069172101791708e+01 2.978410629607191851e+01 3.361100616325654045e+01 2.801037933196584007e+01 3.207857225155340331e+01 3.279389938601652688e+01 3.002662409930739784e+01 2.727467231390356872e+01 2.905887858126166989e+01 2.438005594720556601e+01 2.457638835734099203e+01 2.138718092662423231e+01 2.179430036923590563e+01 1.725308756079399330e+01 2.031776245805500736e+01 1.571445744844740489e+01 1.828750812936026193e+01 2.057093833197943056e+01 1.785480402300770564e+01 1.743320088426592918e+01 2.134987796993774367e+01 1.985366619001040078e+01 2.133246432468813936e+01 2.411548322920048193e+01 2.499780454943688568e+01 2.629424036568773460e+01 2.361301884104872428e+01 2.117337239104105606e+01 2.392935072068758373e+01 2.358598318586495779e+01 2.048992669256201893e+01 2.272787123115242736e+01 2.053321003104851172e+01 1.753419994699626017e+01 2.040440345331914784e+01 2.198306903291740610e+01 1.913825038768949227e+01 1.878994620736359167e+01 2.273277774215424074e+01 2.251553893051580246e+01 1.996012783726080997e+01 1.745816942976091468e+01 1.426261065135854444e+01 1.196390602398515135e+01 1.449247228032889900e+01 1.428465843206846841e+01 1.049574434684830671e+01 1.118089273716470800e+01 1.413146573590598187e+01 1.275113316671857255e+01 1.051964627270378649e+01 1.415129873360922375e+01 1.520229404373477600e+01 1.663688829884194220e+01 1.494972557745394859e+01 1.153006208967974011e+01 1.306592764708276988e+01 1.522702062243339505e+01 1.269634968842757772e+01 9.211377592419903948e+00 8.588282674864363031e+00 1.069168184052864667e+01 9.572623810805358957e+00 5.918413915820704752e+00 8.327317520943182672e+00 1.053426631942772929e+01 8.613894483773060884e+00 7.477872069380362419e+00 1.252522115447618134e+01 1.109881614056993726e+01 1.238582391946914818e+01 1.516748567377285006e+01 1.478182305748596370e+01 1.475329397979269075e+01 1.253890259299312682e+01 1.035923216745438147e+01 1.573189044266135461e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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55 2.361445369562156671e+01 1.977262778295185797e+01 2.931057719329683664e+01 3.019608399019763567e+01 2.550723688768808017e+01 2.386506325987848953e+01 2.713121138007257116e+01 2.964293429716491701e+01 2.983488286843481774e+01 2.925396381299773552e+01 3.219779548108003553e+01 2.836067105653010856e+01 3.183015009989398436e+01 3.206499098895799449e+01 2.901023693596814823e+01 2.662340667393896609e+01 2.878513166101479825e+01 2.414752318146896215e+01 2.467910631370255459e+01 2.182364338353881195e+01 2.263173298944481004e+01 1.796840814952397380e+01 2.061763751367149666e+01 1.595810457644910052e+01 1.835057411283915485e+01 2.071332978849121176e+01 1.792697974997845378e+01 1.745808928280552408e+01 2.136720575444527981e+01 2.009666511847395753e+01 2.135510006340445344e+01 2.421911629615800976e+01 2.476212455303924997e+01 2.561355564156365716e+01 2.255688783737418746e+01 2.040586278801144715e+01 2.287418739215739905e+01 2.194371303763973557e+01 1.891381976717095625e+01 2.174359333171606323e+01 1.986278815687960630e+01 1.730588235108544382e+01 2.036398921891072078e+01 2.210463480983343842e+01 1.925091272360574024e+01 1.926675293613173778e+01 2.311180452705662347e+01 2.297336122477259224e+01 2.098474566413015907e+01 1.829076192974572024e+01 1.498358195793194980e+01 1.265655066388776717e+01 1.485884252684228990e+01 1.419993551374857610e+01 1.033310667867021060e+01 1.014195167933145036e+01 1.294399093559465008e+01 1.180638929037757912e+01 8.888597257472472535e+00 1.221371757865666119e+01 1.369527838795558772e+01 1.498926089147092533e+01 1.372043557499802624e+01 1.006148493511456543e+01 1.179823138786860781e+01 1.411707293981881683e+01 1.234051213318238638e+01 8.846159667105469637e+00 8.396568279283124880e+00 1.073989389210872858e+01 8.983210214620067191e+00 5.544714872083132740e+00 8.647720843132789881e+00 1.056833007567855454e+01 8.471629094396742943e+00 8.090116789629174576e+00 1.292289011463766357e+01 1.187413204255475385e+01 1.328401557011500245e+01 1.603441111507189376e+01 1.642290773849326513e+01 1.636970380502370048e+01 1.474898525633847335e+01 1.193240005261704795e+01 1.770840457261609302e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
parents:
diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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90 2.278616982190382245e+01 1.904199568017856592e+01 2.843368832514554612e+01 3.046718416954942654e+01 2.628148129834112368e+01 2.494138945478499991e+01 2.818564907891717652e+01 3.048658217338259391e+01 3.117561850484816333e+01 2.960807242737203993e+01 4.804214836249251164e+01 2.842500465513701613e+01 3.267672183107692518e+01 3.290284954386405758e+01 3.036476938063352193e+01 2.770920365392665730e+01 2.959309908723404448e+01 2.515323176838604269e+01 2.518363153514802377e+01 2.219620712224732273e+01 2.238039638575472878e+01 1.770330919177827056e+01 2.058013256107348354e+01 1.589334640592296211e+01 1.815790185549228042e+01 2.044143220793241156e+01 1.762448414327074175e+01 1.738456675931022843e+01 2.125272128288475670e+01 1.980406614527226239e+01 2.106734723353738303e+01 2.387841218669456111e+01 2.455359221176887630e+01 2.553225310315136909e+01 2.212627210840164693e+01 2.080327430245719711e+01 2.379129414312455282e+01 2.273239890478928160e+01 1.991425049822769466e+01 2.291537885149072551e+01 2.098756906492039676e+01 1.833154659362916306e+01 2.140963732116146190e+01 2.315075198729615025e+01 2.037348360219294463e+01 1.973714890752370721e+01 2.359859659126589548e+01 2.389780421744062977e+01 2.091724832471873086e+01 1.893647863169745804e+01 1.563695737239860151e+01 1.328810790846758394e+01 1.570684057059578720e+01 1.515660489363906294e+01 1.126232786713315726e+01 1.170466302293177385e+01 1.446440627273460855e+01 1.239198990428986846e+01 9.797717580319581288e+00 1.288282536398603995e+01 1.435897712013766814e+01 1.580742362927215261e+01 1.409135974278094849e+01 1.066076260836723222e+01 1.293613431600764940e+01 1.488816743822417976e+01 1.254161315791314379e+01 9.075711670975431744e+00 7.882662671994158821e+00 1.044291309853396932e+01 9.454101236833968969e+00 5.813186730526017421e+00 8.105120961189578921e+00 1.074433717241816133e+01 9.117588845184620538e+00 8.163753928869567744e+00 1.317075939304100807e+01 1.171912814328812757e+01 1.320783803792585509e+01 1.596471406331746223e+01 1.585218710484799054e+01 1.571755624814901253e+01 1.338649299145450300e+01 1.091076697246888472e+01 1.693294297391200587e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
parents:
diff changeset
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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97 2.268930265662034174e+01 1.948838390995509684e+01 2.863438328327809401e+01 3.041845350060386721e+01 2.655306758944624690e+01 2.528064621538872458e+01 2.857900721188956084e+01 3.075408575980933890e+01 3.143219742353937463e+01 3.021397247228643579e+01 3.384947037594646702e+01 2.826787201364292912e+01 3.205571196656695321e+01 3.237048936394305088e+01 2.944332019835130509e+01 2.700786052083250866e+01 2.888455920502727992e+01 2.455142263092880128e+01 2.438261847102643642e+01 2.228976473311299955e+01 2.279528478580608564e+01 1.811018538710802162e+01 2.104267234933601571e+01 1.637094903473347074e+01 1.871326706324757794e+01 2.089053775344588360e+01 1.797311019777602326e+01 1.796030611436245650e+01 2.183292222899692803e+01 2.025183500189255881e+01 2.197927053530403541e+01 2.457320440731674083e+01 2.525429244999227407e+01 2.586404677850577372e+01 2.239546353646014865e+01 2.102374732341818842e+01 2.380155818652099597e+01 2.203753235969148250e+01 1.944704445763485623e+01 2.223193341694856073e+01 2.061482930568599059e+01 1.802715296252571875e+01 2.117024640014972547e+01 2.291672038035449077e+01 2.018124819410202520e+01 2.004739010971254487e+01 2.383937550855796772e+01 2.402715374625586620e+01 2.122583787794341248e+01 1.897955073570024709e+01 1.575457749034327115e+01 1.339279760499135463e+01 1.546908377233129706e+01 1.474603081200927512e+01 1.092499534853209298e+01 1.111846871481722410e+01 1.386177468697872683e+01 1.233686900159082178e+01 9.222871093407693621e+00 1.240868525821175616e+01 1.402105767763723065e+01 1.534884436179534895e+01 1.416224313871896179e+01 1.042000069262147299e+01 1.195360990794034528e+01 1.478323777108213299e+01 1.283813011967701456e+01 9.238780344118785237e+00 8.779014078363164941e+00 1.092094106700198886e+01 9.548126836750171265e+00 6.092796239645772438e+00 8.612909965700202619e+00 1.099025250276072185e+01 9.055735267274197753e+00 8.175614057597394790e+00 1.320596083561989786e+01 1.219401442715257033e+01 1.353186317914185821e+01 1.637449098683828907e+01 1.625761436286246564e+01 1.596930929188938997e+01 1.423056977365794040e+01 1.123283575860336114e+01 1.678683120161618092e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
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ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
parents:
diff changeset
99 2.202407315605518079e+01 1.866214530062807953e+01 2.786873397312587741e+01 2.989338056639447672e+01 2.592472696242446517e+01 2.464685908252712210e+01 2.800472338193674560e+01 3.013486729115912155e+01 3.035312770482918054e+01 2.969369471575236830e+01 3.319789239236195755e+01 2.839107134221452711e+01 3.196324504737660988e+01 3.268025149948142172e+01 2.975238846752990796e+01 2.723628518475456417e+01 2.917853598927293746e+01 2.474087915741493759e+01 2.481867028476474246e+01 2.252726095706296761e+01 2.283843476907934544e+01 1.816538420477539617e+01 2.104173998228313280e+01 1.618315652525960857e+01 1.886860970691864736e+01 2.074252751002988404e+01 1.769098985166284521e+01 1.781084288075136612e+01 2.161667368926160648e+01 1.969361098432322876e+01 2.197611189816439392e+01 2.436839479180990153e+01 2.544064103955674838e+01 2.698332539275868314e+01 2.375342386649482762e+01 2.144486401136425968e+01 2.422525498098509900e+01 2.302679557274618460e+01 2.019928362147477330e+01 2.303911949349869914e+01 2.127845499103513305e+01 1.841821398985862857e+01 2.104514955756278383e+01 2.304041690119574426e+01 2.021455780401624125e+01 1.945640903464675375e+01 2.332163352386224631e+01 2.360185129916755287e+01 2.079552717336817125e+01 1.881661755260206448e+01 1.546563324354403868e+01 1.351464620750965651e+01 1.579933229565224906e+01 1.506531780701330447e+01 1.128277108843965770e+01 1.189711200860176987e+01 1.418811533841087780e+01 1.243385197305319956e+01 9.500501941614144741e+00 1.257016462436966719e+01 1.435295070325592093e+01 1.588213028314672393e+01 1.435265885487801718e+01 1.069637808017769842e+01 1.273862108816684824e+01 1.474414046745918050e+01 1.255771574556324666e+01 8.871087828684363075e+00 8.044322077380879676e+00 1.036413285734630030e+01 9.127460813466671041e+00 5.335318405500705019e+00 7.571804881686750477e+00 1.049126616605853179e+01 8.969249118700046708e+00 8.281969190203454900e+00 1.314342540360868661e+01 1.204390794839171619e+01 1.317608022345867802e+01 1.604694562821969583e+01 1.576390109881005586e+01 1.539816884541754760e+01 1.373636274692088399e+01 1.062081918147829640e+01 1.633173912278603623e+01
ee1f38eb220e "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
chemteam
parents:
diff changeset
100 2.204899550702750233e+01 1.756243143970555565e+01 2.694138231667556838e+01 2.847702445646898894e+01 2.494096208153020910e+01 2.368988813951171224e+01 2.696902671350103020e+01 2.866446964598172897e+01 2.951029919695779924e+01 2.897756061902986247e+01 3.276761091723891894e+01 2.833800957704056600e+01 3.185070370624244163e+01 3.283646461752332613e+01 2.954926612633796523e+01 2.705637863549461386e+01 2.916175169525463673e+01 2.531212180592522287e+01 2.497890068573450506e+01 2.251536860823421904e+01 2.287333543092396226e+01 1.812529666146784635e+01 2.085972534453040694e+01 1.603179366660336669e+01 1.866888244466164792e+01 2.056534233800742228e+01 1.751260973911010765e+01 1.727975392770565222e+01 2.120599091780862011e+01 1.944178952799009608e+01 2.120877429489465271e+01 2.401737838038247119e+01 2.528619316516997273e+01 2.620858122375221200e+01 2.270839856646305677e+01 2.090130398434158465e+01 2.385222211609203669e+01 2.260984903211221209e+01 1.974671924155651936e+01 2.276422640924895191e+01 2.150838387314631817e+01 1.869697226996829187e+01 2.157977978841195821e+01 2.362760764476674780e+01 2.076377105488309027e+01 2.021670880377091706e+01 2.412663616631047248e+01 2.456473236827498496e+01 2.169021857052309699e+01 1.947422299100344034e+01 1.604940724556422538e+01 1.394000268417160981e+01 1.635216919643362843e+01 1.538380159139179781e+01 1.151562833149785270e+01 1.192116596013255680e+01 1.445903398741195822e+01 1.258856621781941598e+01 9.657970523035700694e+00 1.298986817858599707e+01 1.428910336642158185e+01 1.518332027129627626e+01 1.408409550545138522e+01 1.040050175293990087e+01 1.166826291366071366e+01 1.419853966865579054e+01 1.184415476506682374e+01 8.155914891680668077e+00 6.900051407443826612e+00 9.591884374667928981e+00 8.635572472382412101e+00 5.097695861017704999e+00 7.562188489634682931e+00 1.031333148192723748e+01 9.049039630550911539e+00 8.099351146847626026e+00 1.325689747119740325e+01 1.237344722558368737e+01 1.372339308847033479e+01 1.651488768057948420e+01 1.646780856313529284e+01 1.583705916709553208e+01 1.393081772440887001e+01 1.070700228444994373e+01 1.593277334165102488e+01