Mercurial > repos > chemteam > fastpca

annotate test-data/proj2.dat @ 3:9ca30ad95444 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:37:55 +0000
parents dd195f7a791c
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
1 -3.951473e+01 1.229162e+01 1.206066e+01 2.602058e+01 5.350080e+01 -4.808977e+01 -4.926673e+01 8.954220e+00 -5.727875e-01 -7.412464e+01 4.980059e+01 -3.046488e+01 3.056670e+01 -5.226328e+01 1.970306e+01 3.665741e+01 2.511060e+01 2.146784e+01 -5.583113e+01 2.273895e+01 -1.661368e+01 -3.942620e+01 -4.113052e+01 3.817784e+01 3.946857e-01 2.155028e+01 -1.798059e+01 4.603231e+00 1.008131e+00 -8.771671e+00 -2.372438e+01 3.479789e+00 5.602666e+00 -1.833383e+01 3.117855e+00 -4.087497e+00 1.390660e-01 -1.943008e+01 2.235639e+01 9.313805e+00 -1.604568e+01 3.013040e+01 -1.157131e+01 8.212835e+00 -1.539543e+00 4.215390e+00 -3.900767e+00 -4.186234e+00 2.149871e+00 1.088597e+01 -2.691122e+01 2.900292e+01 -2.833295e+01 4.443315e+00 -3.579413e+00 1.174783e+01 -7.310555e+00 6.865370e-01 -1.454794e+01 -8.661166e+00 5.022259e-01 -2.559092e+00 -9.534033e+00 -1.186941e+01 1.170849e+01 1.209516e+01 -9.753293e+00 2.081603e+01 -7.991579e+00 6.109249e+00 -4.830590e+00 -2.877154e-01 -6.703338e+00 7.397183e+00 1.323004e+01 2.734132e+00 1.159523e+00 1.430713e+01 6.833563e+00 2.536159e-01 -2.575904e+00 1.580921e+00 1.601114e+00 6.594246e+00 3.878044e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
2 -4.023778e+01 1.305560e+01 1.029090e+01 2.483670e+01 5.493826e+01 -4.650124e+01 -5.134068e+01 7.529673e+00 -3.854124e-01 -7.508638e+01 5.029558e+01 -3.050574e+01 3.211987e+01 -5.188648e+01 1.936793e+01 3.510122e+01 2.461751e+01 2.254606e+01 -5.557307e+01 2.182339e+01 -1.603804e+01 -4.034547e+01 -4.152818e+01 3.776363e+01 1.159382e+00 2.115449e+01 -1.795006e+01 5.057147e+00 1.796510e+00 -9.373040e+00 -2.310230e+01 3.459092e+00 5.941417e+00 -1.862800e+01 3.339576e+00 -3.677998e+00 -3.609994e-02 -1.901233e+01 2.199058e+01 8.406855e+00 -1.668083e+01 3.074145e+01 -1.072814e+01 7.970219e+00 -1.813708e+00 4.015174e+00 -4.182411e+00 -3.980864e+00 1.477221e+00 1.104300e+01 -2.708611e+01 2.843232e+01 -2.746124e+01 4.357038e+00 -4.117887e+00 1.189961e+01 -8.003043e+00 1.118373e+00 -1.466581e+01 -8.623769e+00 5.362506e-01 -2.667946e+00 -1.035695e+01 -1.181255e+01 1.105653e+01 1.175169e+01 -9.761891e+00 2.143817e+01 -7.955709e+00 6.017762e+00 -4.848771e+00 -5.920819e-01 -6.708505e+00 7.293552e+00 1.377315e+01 1.921897e+00 9.545828e-01 1.514778e+01 6.883722e+00 3.568690e-01 -2.718698e+00 6.908222e-01 1.671411e+00 6.542818e+00 4.021823e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
3 -3.944880e+01 6.658278e+00 1.063209e+01 2.337317e+01 5.275794e+01 -4.695228e+01 -5.171993e+01 6.731412e+00 -2.146086e-01 -7.480408e+01 4.925920e+01 -3.173724e+01 3.127670e+01 -5.183506e+01 1.985660e+01 3.563880e+01 2.414607e+01 2.004945e+01 -5.420093e+01 2.338017e+01 -1.623769e+01 -3.920427e+01 -4.133817e+01 3.791641e+01 6.070934e-01 2.155151e+01 -1.823842e+01 5.502730e+00 1.585198e+00 -9.197958e+00 -2.281469e+01 3.561967e+00 6.013535e+00 -1.839889e+01 4.175453e+00 -2.692191e+00 4.288465e-01 -1.915786e+01 2.176435e+01 8.515125e+00 -1.644637e+01 3.089833e+01 -1.177795e+01 7.773895e+00 -1.665601e+00 3.966184e+00 -3.093151e+00 -4.122860e+00 1.561443e+00 1.081394e+01 -2.636900e+01 2.834030e+01 -2.731294e+01 4.561124e+00 -3.842791e+00 1.158982e+01 -8.271869e+00 9.732308e-01 -1.471245e+01 -8.370997e+00 1.460987e-01 -2.493664e+00 -9.332741e+00 -1.189811e+01 1.150430e+01 1.210267e+01 -9.514294e+00 2.103134e+01 -8.082558e+00 5.960472e+00 -4.995074e+00 -4.032956e-01 -7.223601e+00 6.800240e+00 1.351932e+01 2.304768e+00 9.123260e-01 1.530850e+01 6.793389e+00 3.056365e-01 -2.850470e+00 1.065976e+00 1.265267e+00 6.610796e+00 3.540663e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
4 -4.061402e+01 7.573571e+00 1.370795e+01 2.256439e+01 5.153267e+01 -4.863677e+01 -5.012360e+01 6.553536e+00 -7.974974e-01 -7.356605e+01 5.007402e+01 -3.149523e+01 3.113563e+01 -5.076253e+01 1.985095e+01 3.477397e+01 2.363989e+01 2.123872e+01 -5.475554e+01 2.251887e+01 -1.526987e+01 -4.054794e+01 -4.122200e+01 3.740528e+01 1.179950e+00 2.176637e+01 -1.856708e+01 4.826198e+00 1.475699e+00 -9.127033e+00 -2.321221e+01 3.694634e+00 6.192303e+00 -1.762804e+01 3.684130e+00 -3.369445e+00 8.909653e-01 -1.894717e+01 2.231046e+01 9.002426e+00 -1.644761e+01 3.121871e+01 -1.122771e+01 7.485620e+00 -9.267101e-01 3.525934e+00 -3.305549e+00 -4.273372e+00 1.628256e+00 1.094056e+01 -2.631734e+01 2.803562e+01 -2.747485e+01 4.525458e+00 -3.949286e+00 1.190845e+01 -7.999294e+00 9.816033e-01 -1.506770e+01 -8.542514e+00 -3.158481e-01 -1.928611e+00 -9.548573e+00 -1.090163e+01 1.164796e+01 1.178777e+01 -9.140228e+00 2.134779e+01 -7.722710e+00 6.098138e+00 -5.058220e+00 -5.220548e-01 -6.457514e+00 7.238350e+00 1.338118e+01 2.364085e+00 1.241940e+00 1.515514e+01 7.169419e+00 1.206713e-01 -2.976930e+00 1.254981e+00 1.341463e+00 7.064901e+00 3.490065e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
5 -3.838297e+01 1.107890e+01 1.421881e+01 2.368078e+01 5.183341e+01 -4.796142e+01 -5.098662e+01 7.265990e+00 -1.075490e+00 -7.336968e+01 5.006008e+01 -3.135468e+01 3.075597e+01 -5.224042e+01 2.031353e+01 3.593349e+01 2.421711e+01 2.078824e+01 -5.456167e+01 2.248914e+01 -1.541716e+01 -3.914315e+01 -4.092486e+01 3.839071e+01 2.890929e-01 2.227607e+01 -1.829809e+01 4.699052e+00 9.932853e-01 -8.941746e+00 -2.299598e+01 3.953451e+00 6.236866e+00 -1.846985e+01 3.559913e+00 -3.078179e+00 3.907401e-01 -1.939642e+01 2.184137e+01 9.175194e+00 -1.621899e+01 3.102810e+01 -1.122451e+01 7.926530e+00 -1.300311e+00 4.093269e+00 -3.677772e+00 -4.142034e+00 1.491973e+00 1.060560e+01 -2.689218e+01 2.871731e+01 -2.784588e+01 5.095183e+00 -3.415518e+00 1.174162e+01 -7.612535e+00 9.816550e-01 -1.448609e+01 -9.054587e+00 4.367659e-01 -2.744196e+00 -1.001258e+01 -1.135805e+01 1.148573e+01 1.155977e+01 -9.729630e+00 2.132096e+01 -8.036497e+00 6.256729e+00 -4.641480e+00 -5.823336e-01 -6.751669e+00 7.196092e+00 1.391327e+01 1.930029e+00 1.065317e+00 1.499017e+01 7.127202e+00 3.345101e-01 -2.954434e+00 9.314055e-01 1.021384e+00 6.768511e+00 3.809279e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
6 -3.961099e+01 1.046780e+01 1.750710e+01 2.535452e+01 5.011149e+01 -4.937437e+01 -4.999733e+01 7.999388e+00 -1.142932e+00 -7.460890e+01 4.970738e+01 -3.142224e+01 3.220535e+01 -5.126725e+01 1.966102e+01 3.611749e+01 2.393661e+01 2.098214e+01 -5.415312e+01 2.417753e+01 -1.645179e+01 -3.989896e+01 -4.138144e+01 3.860655e+01 1.077998e+00 2.222672e+01 -1.891007e+01 4.019983e+00 8.811211e-01 -1.006558e+01 -2.334827e+01 4.128168e+00 5.896149e+00 -1.827716e+01 3.650049e+00 -3.729741e+00 6.206030e-01 -2.021299e+01 2.224918e+01 9.755849e+00 -1.627527e+01 3.093459e+01 -1.168974e+01 7.508690e+00 -1.602663e+00 3.889895e+00 -2.373904e+00 -4.068010e+00 1.562860e+00 1.065042e+01 -2.724486e+01 2.882833e+01 -2.756813e+01 4.691752e+00 -4.467025e+00 1.187055e+01 -7.915488e+00 1.194006e+00 -1.491081e+01 -9.095191e+00 1.892071e-01 -3.189055e+00 -9.972247e+00 -1.142200e+01 1.183313e+01 1.206726e+01 -9.669950e+00 2.141053e+01 -7.747664e+00 5.438978e+00 -5.369643e+00 -1.644418e-01 -7.201201e+00 7.742051e+00 1.406095e+01 2.254837e+00 1.810331e+00 1.457885e+01 7.191748e+00 2.917671e-01 -3.060660e+00 8.730132e-01 1.402522e+00 7.174799e+00 3.366180e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
7 -3.805953e+01 9.630605e+00 1.971458e+01 2.425346e+01 4.805614e+01 -5.221246e+01 -5.205604e+01 7.553011e+00 -1.537854e+00 -7.302715e+01 5.114514e+01 -3.370226e+01 3.026824e+01 -5.122213e+01 2.027794e+01 3.509845e+01 2.445080e+01 1.965641e+01 -5.390553e+01 2.318349e+01 -1.584766e+01 -3.864626e+01 -4.033516e+01 3.912296e+01 7.563808e-02 2.230552e+01 -1.987096e+01 4.696894e+00 3.562518e-01 -8.577387e+00 -2.339635e+01 4.384119e+00 5.882704e+00 -1.882085e+01 3.528855e+00 -3.426828e+00 4.981448e-02 -1.929664e+01 2.241417e+01 8.904094e+00 -1.609204e+01 3.069606e+01 -1.103507e+01 6.946530e+00 -1.104960e+00 3.729527e+00 -2.095183e+00 -3.371000e+00 1.980967e+00 1.060990e+01 -2.704404e+01 2.912814e+01 -2.787076e+01 4.904742e+00 -3.509739e+00 1.193818e+01 -7.394916e+00 1.826913e+00 -1.464727e+01 -9.241656e+00 1.225067e+00 -2.648380e+00 -9.936413e+00 -1.152918e+01 1.224251e+01 1.191581e+01 -9.525989e+00 2.113712e+01 -7.475691e+00 5.356269e+00 -4.732083e+00 -7.723138e-02 -6.504158e+00 7.417812e+00 1.426077e+01 2.417703e+00 1.520239e+00 1.481861e+01 7.467635e+00 5.141004e-01 -3.705032e+00 1.412433e+00 4.994749e-01 7.192979e+00 3.308007e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
8 -3.774600e+01 6.461844e+00 1.667795e+01 2.570129e+01 5.125757e+01 -4.955292e+01 -5.130881e+01 7.983867e+00 -1.016528e+00 -7.437585e+01 4.941894e+01 -3.203267e+01 3.076472e+01 -4.966010e+01 1.993568e+01 3.504715e+01 2.544681e+01 2.136383e+01 -5.388145e+01 2.268396e+01 -1.708330e+01 -3.888826e+01 -4.128030e+01 3.854115e+01 1.020529e+00 2.165018e+01 -1.922519e+01 5.387095e+00 5.290407e-01 -9.360144e+00 -2.239823e+01 3.775491e+00 6.507395e+00 -1.841141e+01 3.977781e+00 -2.985151e+00 5.478008e-01 -1.889359e+01 2.217140e+01 9.505886e+00 -1.649549e+01 3.103365e+01 -1.157345e+01 7.191197e+00 -1.583699e+00 3.670274e+00 -2.559557e+00 -3.157914e+00 1.706415e+00 1.051526e+01 -2.777802e+01 2.903528e+01 -2.785706e+01 4.946722e+00 -3.593731e+00 1.170744e+01 -7.803191e+00 1.584269e+00 -1.437435e+01 -9.325960e+00 7.463761e-01 -3.048791e+00 -9.529307e+00 -1.155394e+01 1.201350e+01 1.157651e+01 -9.715978e+00 2.107099e+01 -8.038962e+00 5.504566e+00 -4.977340e+00 -9.340929e-01 -7.155213e+00 7.272395e+00 1.368449e+01 2.039534e+00 1.597204e+00 1.509682e+01 6.907995e+00 -5.484700e-02 -3.665785e+00 8.196586e-01 1.375145e+00 6.891380e+00 3.416830e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
9 -3.982624e+01 1.024829e+01 1.482707e+01 2.640545e+01 5.160541e+01 -4.828633e+01 -5.144855e+01 8.443038e+00 -3.783998e-01 -7.262759e+01 5.049841e+01 -3.192213e+01 3.109821e+01 -5.135352e+01 2.018985e+01 3.503364e+01 2.405044e+01 2.113503e+01 -5.379863e+01 2.196071e+01 -1.694594e+01 -3.963335e+01 -4.086918e+01 3.912821e+01 7.740298e-01 2.112645e+01 -1.923388e+01 4.941043e+00 7.342435e-01 -9.522920e+00 -2.338582e+01 3.517469e+00 6.024075e+00 -1.800393e+01 2.929936e+00 -2.983287e+00 5.917019e-01 -1.920157e+01 2.245100e+01 9.695329e+00 -1.667552e+01 3.057393e+01 -1.130482e+01 7.612896e+00 -5.416530e-01 3.744477e+00 -2.799165e+00 -3.709264e+00 1.925361e+00 1.046246e+01 -2.707926e+01 2.879549e+01 -2.762927e+01 5.126580e+00 -3.435542e+00 1.217390e+01 -7.327572e+00 1.348442e+00 -1.511871e+01 -9.140927e+00 5.385971e-01 -2.686653e+00 -1.005471e+01 -1.125997e+01 1.204388e+01 1.112873e+01 -9.441624e+00 2.133213e+01 -8.292236e+00 5.377955e+00 -4.858243e+00 -5.071411e-01 -6.190125e+00 7.138030e+00 1.446596e+01 2.248047e+00 1.323478e+00 1.525629e+01 7.376146e+00 -3.760044e-03 -4.050340e+00 1.356852e+00 5.527170e-01 7.378842e+00 3.348224e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
10 -3.725114e+01 9.466632e+00 1.179271e+01 2.870522e+01 5.475024e+01 -4.673011e+01 -5.097545e+01 7.895703e+00 3.590725e-01 -7.613112e+01 4.891495e+01 -3.092291e+01 3.086033e+01 -5.123290e+01 2.057327e+01 3.575237e+01 2.509807e+01 2.234095e+01 -5.502446e+01 2.268692e+01 -1.724094e+01 -4.001045e+01 -4.166035e+01 3.923593e+01 4.467640e-01 2.059201e+01 -1.798240e+01 4.982739e+00 3.471033e-02 -9.348015e+00 -2.296303e+01 3.094547e+00 6.094802e+00 -1.771397e+01 2.877704e+00 -3.133063e+00 3.452807e-01 -1.946428e+01 2.224933e+01 9.366572e+00 -1.681707e+01 3.101468e+01 -1.165098e+01 7.693848e+00 -1.729491e+00 3.691015e+00 -3.049679e+00 -3.259476e+00 1.953200e+00 1.118253e+01 -2.762590e+01 2.886291e+01 -2.837231e+01 5.586341e+00 -3.486456e+00 1.242394e+01 -6.706401e+00 9.715781e-01 -1.516722e+01 -8.390249e+00 -2.243884e-02 -2.309674e+00 -9.459035e+00 -1.176607e+01 1.158614e+01 1.211704e+01 -1.002774e+01 2.113891e+01 -8.226180e+00 6.136950e+00 -5.034140e+00 -9.817342e-01 -6.794471e+00 7.708788e+00 1.388056e+01 2.196905e+00 8.882945e-01 1.479700e+01 6.732898e+00 3.814071e-01 -3.303512e+00 1.749466e+00 1.596570e+00 7.076439e+00 3.459522e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
11 -3.738237e+01 1.247141e+01 1.487037e+01 2.803861e+01 5.216327e+01 -4.922274e+01 -5.260574e+01 7.971957e+00 -1.382856e+00 -7.483919e+01 5.120525e+01 -3.114688e+01 3.088822e+01 -5.178591e+01 2.113877e+01 3.544355e+01 2.509585e+01 2.171598e+01 -5.516782e+01 2.284055e+01 -1.711756e+01 -3.856901e+01 -4.238412e+01 4.024769e+01 2.280552e-01 2.200701e+01 -1.912935e+01 4.868728e+00 7.287181e-01 -8.984528e+00 -2.308874e+01 4.068385e+00 5.917654e+00 -1.814703e+01 3.165704e+00 -3.657447e+00 -4.488937e-02 -1.989750e+01 2.264152e+01 9.087828e+00 -1.662297e+01 3.105806e+01 -1.155767e+01 8.310473e+00 -1.435680e+00 4.094790e+00 -2.927962e+00 -3.672757e+00 1.392918e+00 1.086192e+01 -2.755653e+01 2.884917e+01 -2.813015e+01 4.937217e+00 -4.130367e+00 1.258510e+01 -7.538343e+00 1.717588e+00 -1.476808e+01 -8.813150e+00 1.292305e-01 -2.924618e+00 -9.752945e+00 -1.181977e+01 1.208868e+01 1.196430e+01 -9.569908e+00 2.125273e+01 -7.938470e+00 5.884369e+00 -4.644767e+00 -1.872762e-01 -6.990131e+00 7.267984e+00 1.426898e+01 2.361055e+00 1.316928e+00 1.528375e+01 7.103206e+00 1.379962e-01 -3.852391e+00 1.413347e+00 8.413367e-01 7.120458e+00 3.579070e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
12 -3.962999e+01 1.236073e+01 1.443622e+01 2.689475e+01 5.424489e+01 -4.912109e+01 -5.255505e+01 9.190933e+00 -6.052929e-01 -7.399195e+01 4.947523e+01 -3.188157e+01 2.928324e+01 -5.184548e+01 1.948817e+01 3.686919e+01 2.583401e+01 2.278504e+01 -5.386833e+01 2.381207e+01 -1.632326e+01 -3.932348e+01 -4.143684e+01 3.870616e+01 -3.562016e-01 2.141264e+01 -1.829967e+01 4.548875e+00 8.146220e-01 -8.401388e+00 -2.258885e+01 3.952817e+00 6.629953e+00 -1.829316e+01 3.849249e+00 -3.060154e+00 7.310486e-01 -1.929544e+01 2.266451e+01 9.502034e+00 -1.593209e+01 3.110670e+01 -1.155007e+01 7.579779e+00 -1.827669e+00 4.121996e+00 -3.814469e+00 -3.887446e+00 1.570641e+00 1.077849e+01 -2.791561e+01 2.920205e+01 -2.736982e+01 6.166932e+00 -3.446271e+00 1.185389e+01 -7.608073e+00 1.120699e+00 -1.477464e+01 -8.389103e+00 3.211881e-01 -2.849032e+00 -9.110317e+00 -1.195037e+01 1.139936e+01 1.217462e+01 -1.024125e+01 2.111009e+01 -8.288531e+00 5.889409e+00 -3.832694e+00 -6.721700e-01 -6.733741e+00 7.469748e+00 1.344652e+01 2.171821e+00 1.092208e+00 1.487165e+01 6.705269e+00 1.708109e-01 -3.074248e+00 1.907404e+00 1.364161e+00 6.650824e+00 3.675108e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
13 -3.705531e+01 1.024522e+01 9.701134e+00 2.902836e+01 5.487174e+01 -4.889047e+01 -5.124469e+01 8.065026e+00 -9.566112e-01 -7.538647e+01 4.872181e+01 -3.103595e+01 3.132528e+01 -5.130062e+01 2.156817e+01 3.610079e+01 2.531631e+01 2.182244e+01 -5.461215e+01 2.287896e+01 -1.824228e+01 -3.967411e+01 -4.214767e+01 4.020190e+01 1.132957e-01 2.142494e+01 -1.817363e+01 4.602396e+00 3.716986e-01 -9.108633e+00 -2.295427e+01 3.761837e+00 6.503786e+00 -1.811888e+01 3.302401e+00 -3.657424e+00 -1.795585e-01 -1.979210e+01 2.245712e+01 9.472507e+00 -1.705936e+01 3.048667e+01 -1.232191e+01 8.305077e+00 -1.186496e+00 3.682849e+00 -3.671765e+00 -3.449677e+00 1.138946e+00 1.075301e+01 -2.797058e+01 2.996559e+01 -2.849148e+01 4.925428e+00 -3.422816e+00 1.221503e+01 -7.616076e+00 1.451668e+00 -1.495545e+01 -8.505767e+00 -2.529884e-01 -2.525670e+00 -9.402926e+00 -1.230124e+01 1.239540e+01 1.221029e+01 -9.837322e+00 2.148226e+01 -8.154619e+00 5.789912e+00 -4.828606e+00 -3.245672e-01 -6.588167e+00 7.385642e+00 1.383077e+01 2.171510e+00 1.210671e+00 1.479619e+01 6.987394e+00 6.892877e-01 -3.588212e+00 1.497846e+00 1.518736e+00 6.914643e+00 3.679877e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
14 -3.955164e+01 8.289322e+00 9.281150e+00 2.929286e+01 5.601322e+01 -4.754791e+01 -5.072940e+01 6.754575e+00 -3.086783e+00 -7.543884e+01 4.809327e+01 -3.105951e+01 3.210858e+01 -5.131573e+01 2.250796e+01 3.496785e+01 2.531277e+01 2.277860e+01 -5.468622e+01 2.153825e+01 -1.789549e+01 -4.023999e+01 -4.272282e+01 4.010876e+01 -2.862979e-01 2.155958e+01 -1.771545e+01 5.163305e+00 4.878681e-01 -8.947062e+00 -2.313908e+01 3.338016e+00 6.550039e+00 -1.780343e+01 3.509616e+00 -3.961564e+00 -4.797161e-01 -1.974003e+01 2.249954e+01 8.530835e+00 -1.688132e+01 3.077358e+01 -1.231305e+01 8.141585e+00 -1.078408e+00 3.716429e+00 -3.774772e+00 -3.877297e+00 1.486462e+00 1.029544e+01 -2.750674e+01 2.993850e+01 -2.829111e+01 5.051704e+00 -3.107189e+00 1.225418e+01 -7.419985e+00 1.797678e+00 -1.507040e+01 -7.844383e+00 -2.224566e-01 -2.708272e+00 -9.607874e+00 -1.186244e+01 1.166849e+01 1.204511e+01 -9.836272e+00 2.167585e+01 -8.761064e+00 5.828413e+00 -5.108386e+00 -5.223819e-01 -6.760556e+00 6.833220e+00 1.396587e+01 2.395154e+00 1.211449e+00 1.511529e+01 6.792762e+00 2.956221e-02 -3.436191e+00 1.644443e+00 1.702427e+00 6.839432e+00 3.635285e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
15 -3.894576e+01 1.155617e+01 1.056936e+01 2.917450e+01 5.663035e+01 -4.825078e+01 -5.003612e+01 7.528800e+00 -1.161779e+00 -7.451064e+01 4.932843e+01 -3.209719e+01 3.146028e+01 -5.237888e+01 2.173667e+01 3.667803e+01 2.519378e+01 2.297068e+01 -5.526672e+01 2.272333e+01 -1.656932e+01 -3.937067e+01 -4.255626e+01 3.925905e+01 -5.053532e-01 2.068872e+01 -1.825037e+01 4.703535e+00 1.207463e+00 -9.030143e+00 -2.353833e+01 4.105458e+00 6.201046e+00 -1.728446e+01 3.454473e+00 -4.264896e+00 3.549045e-02 -1.974066e+01 2.238738e+01 8.678865e+00 -1.625871e+01 3.038274e+01 -1.160048e+01 8.184827e+00 -1.547473e+00 3.791450e+00 -4.336557e+00 -3.733257e+00 1.652778e+00 1.108710e+01 -2.782002e+01 2.889251e+01 -2.769638e+01 5.228033e+00 -3.446646e+00 1.212289e+01 -7.297217e+00 1.569151e+00 -1.545571e+01 -8.111767e+00 -4.515685e-01 -3.004299e+00 -9.596899e+00 -1.159586e+01 1.135946e+01 1.171253e+01 -9.711665e+00 2.106149e+01 -7.840275e+00 5.792490e+00 -5.476363e+00 -3.638635e-01 -6.922584e+00 7.319491e+00 1.381366e+01 2.237646e+00 1.349449e+00 1.524888e+01 6.883796e+00 -7.034562e-02 -3.527483e+00 1.371347e+00 1.499181e+00 6.735760e+00 3.640318e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
16 -3.854732e+01 1.077011e+01 1.006210e+01 2.917992e+01 5.647665e+01 -4.755654e+01 -5.041775e+01 8.923594e+00 -1.297740e+00 -7.477460e+01 4.978675e+01 -3.032994e+01 3.284824e+01 -5.288044e+01 2.161498e+01 3.693230e+01 2.494260e+01 2.233203e+01 -5.544960e+01 2.255824e+01 -1.709304e+01 -3.992224e+01 -4.267229e+01 4.016808e+01 -1.178385e-01 2.130091e+01 -1.825459e+01 4.874414e+00 1.922301e+00 -9.676787e+00 -2.439514e+01 3.980332e+00 6.243667e+00 -1.810227e+01 3.427704e+00 -4.261200e+00 -5.160910e-01 -1.956191e+01 2.288182e+01 9.304217e+00 -1.649043e+01 3.042143e+01 -1.165753e+01 8.573709e+00 -1.475649e+00 3.929538e+00 -3.601903e+00 -3.950019e+00 1.570906e+00 1.101353e+01 -2.781120e+01 2.914258e+01 -2.835355e+01 4.254007e+00 -3.410880e+00 1.206120e+01 -7.405613e+00 1.705767e+00 -1.529885e+01 -8.189215e+00 -1.828238e-01 -2.888542e+00 -9.869228e+00 -1.197341e+01 1.156646e+01 1.237449e+01 -1.023374e+01 2.149600e+01 -8.792181e+00 5.420666e+00 -5.271641e+00 -1.574731e-01 -6.977649e+00 7.368470e+00 1.414147e+01 2.179685e+00 8.008643e-01 1.561465e+01 6.868882e+00 3.841160e-01 -3.543291e+00 1.008664e+00 1.829390e+00 6.875131e+00 3.609143e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
17 -3.835537e+01 1.084116e+01 8.708086e+00 2.946879e+01 5.698830e+01 -4.725764e+01 -5.369992e+01 7.243140e+00 -1.290146e+00 -7.455186e+01 4.795601e+01 -3.152949e+01 3.055694e+01 -5.327803e+01 2.218996e+01 3.703608e+01 2.658786e+01 2.136531e+01 -5.446535e+01 2.295922e+01 -1.793807e+01 -3.964079e+01 -4.212229e+01 3.973114e+01 -8.325959e-01 2.146275e+01 -1.831614e+01 4.663546e+00 4.715528e-01 -9.271974e+00 -2.324731e+01 3.977472e+00 6.684141e+00 -1.758687e+01 3.365153e+00 -3.219544e+00 2.275466e-01 -1.899372e+01 2.232855e+01 8.955152e+00 -1.681144e+01 3.091741e+01 -1.201955e+01 8.502650e+00 -1.680186e+00 4.014016e+00 -3.349414e+00 -4.017817e+00 1.219406e+00 1.123379e+01 -2.806546e+01 2.903338e+01 -2.814576e+01 5.466393e+00 -3.313835e+00 1.179274e+01 -7.472300e+00 5.606509e-01 -1.490786e+01 -8.431954e+00 -3.832298e-01 -2.248698e+00 -9.307125e+00 -1.190963e+01 1.165535e+01 1.163904e+01 -1.031549e+01 2.146372e+01 -8.558443e+00 5.872028e+00 -4.691294e+00 -5.269725e-01 -7.005325e+00 6.657639e+00 1.368094e+01 1.729311e+00 8.530171e-01 1.526691e+01 6.988221e+00 4.977351e-01 -3.250503e+00 1.600403e+00 1.293485e+00 6.645514e+00 3.754829e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
18 -3.777682e+01 8.416427e+00 8.065143e+00 2.931371e+01 5.670113e+01 -4.860524e+01 -5.065984e+01 7.093850e+00 -1.647137e+00 -7.624518e+01 4.945242e+01 -3.204533e+01 3.142455e+01 -5.036073e+01 2.268428e+01 3.634509e+01 2.478125e+01 2.229822e+01 -5.506763e+01 2.245355e+01 -1.694428e+01 -4.057308e+01 -4.225783e+01 4.029051e+01 -7.158065e-01 2.076945e+01 -1.849568e+01 5.224929e+00 4.542293e-02 -8.812588e+00 -2.337873e+01 2.873821e+00 6.555385e+00 -1.745789e+01 2.979578e+00 -3.819910e+00 -5.563853e-01 -1.929190e+01 2.266939e+01 8.714534e+00 -1.707730e+01 3.079592e+01 -1.209965e+01 7.997706e+00 -1.349710e+00 3.740155e+00 -3.317516e+00 -3.312846e+00 1.404889e+00 1.101007e+01 -2.815423e+01 2.974717e+01 -2.832189e+01 4.049923e+00 -3.211234e+00 1.187101e+01 -7.483776e+00 1.790714e+00 -1.558601e+01 -8.440112e+00 3.747831e-01 -2.633954e+00 -9.266299e+00 -1.201052e+01 1.174194e+01 1.221226e+01 -9.792991e+00 2.145686e+01 -8.446308e+00 5.764371e+00 -5.412007e+00 -6.988803e-01 -6.880564e+00 7.468163e+00 1.405067e+01 2.642904e+00 1.448976e+00 1.536104e+01 6.979864e+00 1.167138e-01 -3.581931e+00 1.475221e+00 1.542683e+00 7.253381e+00 3.851916e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
19 -3.756787e+01 1.165171e+01 1.102593e+01 2.807668e+01 5.568403e+01 -4.734350e+01 -5.342273e+01 7.904095e+00 -6.224998e-01 -7.518726e+01 4.968935e+01 -3.161611e+01 3.006622e+01 -5.114279e+01 2.056043e+01 3.739542e+01 2.507623e+01 2.199300e+01 -5.412136e+01 2.323483e+01 -1.725563e+01 -3.953348e+01 -4.242566e+01 3.987407e+01 -4.282668e-01 2.200275e+01 -1.855092e+01 5.045701e+00 1.176380e+00 -8.744725e+00 -2.304866e+01 3.458828e+00 6.789606e+00 -1.796809e+01 3.578315e+00 -2.943305e+00 -1.152298e-01 -1.937246e+01 2.206522e+01 9.243790e+00 -1.667942e+01 3.125757e+01 -1.202639e+01 8.350733e+00 -1.705590e+00 4.321445e+00 -3.458906e+00 -3.544900e+00 1.461031e+00 1.059396e+01 -2.874267e+01 2.944586e+01 -2.796510e+01 5.087936e+00 -3.822083e+00 1.202836e+01 -7.653510e+00 1.469756e+00 -1.517708e+01 -8.915114e+00 3.503118e-01 -2.871539e+00 -9.355790e+00 -1.135064e+01 1.153890e+01 1.247599e+01 -9.727986e+00 2.079202e+01 -8.551726e+00 6.323376e+00 -4.843378e+00 -8.900818e-01 -7.155002e+00 7.124918e+00 1.391994e+01 2.203673e+00 1.129368e+00 1.533013e+01 7.108642e+00 5.714116e-01 -3.520477e+00 9.582793e-01 1.578411e+00 6.955252e+00 3.447272e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
20 -3.695317e+01 8.904550e+00 8.369961e+00 3.199073e+01 5.622223e+01 -4.848933e+01 -5.371680e+01 8.582691e+00 -1.640133e+00 -7.667040e+01 4.890872e+01 -3.105415e+01 3.175334e+01 -5.102556e+01 2.156649e+01 3.754890e+01 2.578874e+01 2.211843e+01 -5.545371e+01 2.338268e+01 -1.799005e+01 -3.989407e+01 -4.255753e+01 4.060106e+01 2.606209e-01 2.255669e+01 -1.910295e+01 4.275592e+00 9.260309e-01 -9.307388e+00 -2.380509e+01 3.369166e+00 6.394936e+00 -1.890892e+01 2.882054e+00 -3.480441e+00 -1.269419e+00 -1.985536e+01 2.316083e+01 9.064758e+00 -1.721661e+01 3.077328e+01 -1.193795e+01 8.266470e+00 -2.252821e+00 4.171797e+00 -3.429434e+00 -3.865724e+00 9.794256e-01 1.086234e+01 -2.796833e+01 2.970104e+01 -2.871230e+01 5.030655e+00 -3.265027e+00 1.223696e+01 -7.417218e+00 1.222375e+00 -1.533302e+01 -8.677853e+00 3.232093e-01 -2.593310e+00 -9.890436e+00 -1.140602e+01 1.198356e+01 1.278229e+01 -1.004980e+01 2.134488e+01 -8.826694e+00 5.843528e+00 -5.346168e+00 4.490258e-02 -7.531378e+00 6.958338e+00 1.448482e+01 2.284429e+00 1.260789e+00 1.523721e+01 6.906646e+00 -1.013063e-02 -3.579837e+00 1.333899e+00 1.436216e+00 7.139140e+00 3.625097e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
21 -3.857830e+01 6.207784e+00 7.187394e+00 3.090306e+01 5.705714e+01 -4.633893e+01 -5.252280e+01 7.251967e+00 -2.754900e+00 -7.682963e+01 4.698243e+01 -3.104341e+01 3.324958e+01 -5.111627e+01 2.207199e+01 3.674136e+01 2.635392e+01 2.273266e+01 -5.597593e+01 2.278847e+01 -1.804300e+01 -4.080778e+01 -4.257277e+01 4.099050e+01 1.507964e-01 2.250118e+01 -1.861201e+01 3.812939e+00 4.772727e-01 -9.299499e+00 -2.348323e+01 3.545096e+00 6.379837e+00 -1.737293e+01 3.558379e+00 -4.017401e+00 -6.813878e-01 -2.015563e+01 2.286561e+01 8.664417e+00 -1.704753e+01 3.032815e+01 -1.195132e+01 8.771948e+00 -2.325778e+00 4.130168e+00 -3.505960e+00 -3.983178e+00 1.123902e+00 1.070354e+01 -2.745925e+01 2.870910e+01 -2.854962e+01 4.903092e+00 -3.142870e+00 1.183583e+01 -8.177342e+00 1.651095e+00 -1.467827e+01 -8.537677e+00 -3.769133e-01 -3.459822e+00 -1.001837e+01 -1.118970e+01 1.204192e+01 1.208837e+01 -9.716088e+00 2.169961e+01 -9.008525e+00 6.484445e+00 -5.838212e+00 -2.361833e-01 -6.665809e+00 6.304635e+00 1.310386e+01 2.698810e+00 1.483688e+00 1.528599e+01 6.614644e+00 -3.868113e-01 -3.397222e+00 1.191586e+00 1.604830e+00 6.845611e+00 3.718472e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
22 -3.920386e+01 7.510103e+00 1.095040e+01 2.898415e+01 5.385467e+01 -4.852155e+01 -5.111924e+01 8.051418e+00 -1.885934e+00 -7.675370e+01 4.990001e+01 -3.195818e+01 3.319666e+01 -5.158382e+01 2.107057e+01 3.620888e+01 2.530664e+01 2.204381e+01 -5.524283e+01 2.292271e+01 -1.773426e+01 -4.017092e+01 -4.290362e+01 4.064528e+01 1.045306e+00 2.249108e+01 -1.862666e+01 4.744421e+00 6.460368e-01 -9.000317e+00 -2.343520e+01 3.619990e+00 6.325507e+00 -1.806260e+01 3.520516e+00 -3.609692e+00 -2.727154e-01 -2.022823e+01 2.300577e+01 9.019126e+00 -1.737993e+01 3.092597e+01 -1.164225e+01 7.775049e+00 -2.143911e+00 3.952008e+00 -2.513738e+00 -3.336771e+00 1.521813e+00 1.113556e+01 -2.787708e+01 2.986754e+01 -2.875346e+01 4.868865e+00 -2.980444e+00 1.192172e+01 -7.539769e+00 1.721823e+00 -1.542662e+01 -8.931545e+00 1.927232e-01 -2.959283e+00 -1.015243e+01 -1.199967e+01 1.195250e+01 1.248434e+01 -1.006409e+01 2.141734e+01 -8.550786e+00 6.146855e+00 -4.996083e+00 -3.392665e-01 -6.928295e+00 7.379253e+00 1.426933e+01 2.251808e+00 1.312688e+00 1.524049e+01 6.878337e+00 5.695878e-01 -3.944845e+00 1.120513e+00 1.499284e+00 7.018106e+00 3.472766e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
23 -3.840112e+01 1.354775e+01 1.248067e+01 2.788859e+01 5.319911e+01 -4.907773e+01 -5.133220e+01 8.000942e+00 -1.430911e+00 -7.554440e+01 5.062043e+01 -3.218793e+01 3.277497e+01 -5.268645e+01 2.051960e+01 3.633856e+01 2.452791e+01 2.091331e+01 -5.481602e+01 2.296520e+01 -1.696332e+01 -3.983069e+01 -4.284926e+01 3.967107e+01 6.910007e-01 2.171751e+01 -1.816744e+01 5.443121e+00 1.334254e+00 -9.804852e+00 -2.320429e+01 4.105736e+00 6.181094e+00 -1.745715e+01 3.100248e+00 -3.551236e+00 -2.594711e-01 -2.035270e+01 2.283451e+01 9.367203e+00 -1.690996e+01 3.130468e+01 -1.160815e+01 8.002083e+00 -1.544780e+00 3.310646e+00 -3.230305e+00 -3.257202e+00 6.242018e-01 1.081917e+01 -2.830101e+01 2.958935e+01 -2.863296e+01 5.415782e+00 -3.333190e+00 1.280074e+01 -7.894759e+00 1.717764e+00 -1.568348e+01 -7.917785e+00 -6.297379e-01 -3.182258e+00 -1.045797e+01 -1.216861e+01 1.173871e+01 1.145821e+01 -9.812892e+00 2.133440e+01 -7.838274e+00 6.100213e+00 -4.818742e+00 -4.682277e-01 -6.752216e+00 7.262424e+00 1.407965e+01 1.895343e+00 1.269204e+00 1.584225e+01 6.605214e+00 5.736707e-01 -4.167346e+00 1.254238e+00 1.237234e+00 7.156548e+00 3.464775e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
24 -3.587040e+01 1.319956e+01 1.497183e+01 2.523641e+01 5.315415e+01 -5.173667e+01 -4.736562e+01 7.428148e+00 -7.758860e-01 -7.531248e+01 5.094828e+01 -3.288262e+01 3.317252e+01 -5.068814e+01 2.117236e+01 3.576362e+01 2.379509e+01 2.053165e+01 -5.473701e+01 2.369301e+01 -1.615192e+01 -3.879611e+01 -4.288418e+01 4.044502e+01 -3.393576e-01 2.209002e+01 -1.787911e+01 4.448483e+00 9.760340e-01 -9.390527e+00 -2.331274e+01 4.160233e+00 5.875030e+00 -1.773810e+01 3.153972e+00 -3.633149e+00 -7.775616e-01 -2.025685e+01 2.284313e+01 8.414301e+00 -1.663739e+01 3.142206e+01 -1.225995e+01 7.572485e+00 -1.500667e+00 3.480484e+00 -3.088871e+00 -3.534073e+00 1.020613e+00 1.091425e+01 -2.800323e+01 2.964532e+01 -2.867290e+01 5.064984e+00 -3.565739e+00 1.315526e+01 -7.876948e+00 2.003802e+00 -1.553192e+01 -8.375026e+00 4.113373e-01 -2.898087e+00 -9.903113e+00 -1.152873e+01 1.203484e+01 1.213388e+01 -9.200681e+00 2.095577e+01 -8.244670e+00 6.367734e+00 -5.546556e+00 -1.945999e-01 -7.128404e+00 6.564655e+00 1.474266e+01 2.180192e+00 1.222006e+00 1.596478e+01 7.166218e+00 3.680123e-01 -4.451711e+00 1.341683e+00 7.775120e-01 6.777613e+00 3.344165e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
25 -3.683351e+01 7.765540e+00 1.416649e+01 2.576156e+01 5.438183e+01 -4.929503e+01 -4.822365e+01 8.868201e+00 -9.018634e-01 -7.504054e+01 4.937558e+01 -3.303062e+01 3.242314e+01 -5.158721e+01 2.135572e+01 3.689450e+01 2.515284e+01 2.115544e+01 -5.539939e+01 2.436224e+01 -1.632883e+01 -3.991480e+01 -4.171854e+01 3.993669e+01 4.191800e-01 2.205844e+01 -1.813846e+01 4.646408e+00 6.780887e-01 -9.392618e+00 -2.335355e+01 4.189969e+00 5.701091e+00 -1.753199e+01 3.180139e+00 -3.412666e+00 -3.208600e-01 -1.932783e+01 2.305824e+01 9.143146e+00 -1.658882e+01 3.094446e+01 -1.198732e+01 7.727822e+00 -1.648548e+00 3.659870e+00 -3.286922e+00 -3.351771e+00 1.887443e+00 1.146469e+01 -2.761948e+01 2.906064e+01 -2.888403e+01 5.143864e+00 -3.352248e+00 1.240390e+01 -7.652234e+00 1.797526e+00 -1.505257e+01 -8.756627e+00 -2.307313e-01 -2.782173e+00 -9.906975e+00 -1.160333e+01 1.174949e+01 1.181161e+01 -9.649373e+00 2.089159e+01 -7.933896e+00 6.095875e+00 -5.078627e+00 -5.940643e-01 -6.933146e+00 6.818428e+00 1.372722e+01 2.066326e+00 1.895229e+00 1.495263e+01 6.734061e+00 6.388224e-01 -4.011714e+00 8.069666e-01 1.370999e+00 7.207205e+00 3.235392e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
26 -3.781886e+01 5.134952e+00 1.469082e+01 2.712822e+01 5.207375e+01 -5.039872e+01 -5.015778e+01 7.271971e+00 -3.025639e+00 -7.609951e+01 4.872064e+01 -3.385205e+01 3.177578e+01 -5.214848e+01 2.187494e+01 3.650712e+01 2.584341e+01 2.191269e+01 -5.518254e+01 2.375836e+01 -1.690945e+01 -3.927980e+01 -4.314408e+01 4.023046e+01 2.280837e-01 2.240909e+01 -1.821094e+01 4.777329e+00 2.579709e-01 -9.674546e+00 -2.353125e+01 4.612931e+00 5.866349e+00 -1.756207e+01 3.103209e+00 -4.105836e+00 1.830037e-02 -2.028895e+01 2.246117e+01 9.526151e+00 -1.643672e+01 3.142486e+01 -1.150344e+01 7.851068e+00 -1.957046e+00 3.708281e+00 -3.213089e+00 -2.748555e+00 1.646632e+00 1.128731e+01 -2.774881e+01 2.935079e+01 -2.903571e+01 5.772531e+00 -3.526826e+00 1.265197e+01 -7.731268e+00 1.696220e+00 -1.485766e+01 -8.659133e+00 -4.970522e-01 -2.981211e+00 -1.007683e+01 -1.164220e+01 1.186024e+01 1.175817e+01 -9.746194e+00 2.113839e+01 -8.585887e+00 6.421516e+00 -4.782105e+00 -4.216975e-01 -6.997094e+00 6.737127e+00 1.385290e+01 2.533767e+00 1.757462e+00 1.524625e+01 6.835497e+00 2.328592e-01 -4.316794e+00 9.513040e-01 1.043100e+00 7.229432e+00 2.851580e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
27 -3.828490e+01 8.596079e+00 1.345230e+01 2.859056e+01 5.296569e+01 -5.002747e+01 -5.015288e+01 7.609563e+00 -3.769490e+00 -7.642698e+01 5.048015e+01 -3.247337e+01 3.337458e+01 -5.322285e+01 2.196033e+01 3.697733e+01 2.591434e+01 2.229375e+01 -5.553886e+01 2.359209e+01 -1.713260e+01 -3.986450e+01 -4.282359e+01 3.976566e+01 2.694738e-01 2.239592e+01 -1.840429e+01 4.879125e+00 9.384094e-01 -9.677075e+00 -2.387285e+01 4.342410e+00 5.971188e+00 -1.821295e+01 3.666088e+00 -4.479507e+00 -4.282917e-01 -2.029773e+01 2.317611e+01 9.367470e+00 -1.656591e+01 3.107956e+01 -1.195335e+01 8.173569e+00 -2.007032e+00 3.178099e+00 -3.000637e+00 -3.331400e+00 1.371591e+00 1.092188e+01 -2.718572e+01 3.029164e+01 -2.919281e+01 5.370395e+00 -2.976681e+00 1.209514e+01 -7.791312e+00 9.875810e-01 -1.568972e+01 -8.417455e+00 -4.691569e-01 -2.509441e+00 -9.879755e+00 -1.164713e+01 1.184922e+01 1.212372e+01 -1.030005e+01 2.149471e+01 -9.217507e+00 6.010537e+00 -4.942718e+00 -2.216177e-01 -7.576747e+00 6.923237e+00 1.379526e+01 2.252796e+00 1.027108e+00 1.514112e+01 6.474302e+00 4.910564e-02 -3.469137e+00 1.363158e+00 1.319019e+00 6.772048e+00 3.095070e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
28 -3.760933e+01 8.527625e+00 4.707183e+00 3.176771e+01 5.897697e+01 -4.677478e+01 -5.142642e+01 5.936216e+00 -3.267098e+00 -7.733054e+01 5.038173e+01 -3.108039e+01 3.339531e+01 -5.321782e+01 2.303820e+01 3.650220e+01 2.524997e+01 2.264651e+01 -5.595335e+01 2.127921e+01 -1.734143e+01 -3.997173e+01 -4.327294e+01 4.044067e+01 -8.432967e-01 2.254723e+01 -1.725293e+01 5.005451e+00 8.853397e-01 -9.979393e+00 -2.325048e+01 2.931806e+00 6.477562e+00 -1.751091e+01 2.465580e+00 -5.014795e+00 -1.369026e+00 -1.969093e+01 2.312736e+01 8.620579e+00 -1.713626e+01 3.032424e+01 -1.179689e+01 9.214599e+00 -1.802988e+00 3.100572e+00 -4.417284e+00 -3.551812e+00 1.240362e+00 1.121272e+01 -2.780971e+01 3.058647e+01 -2.960088e+01 5.050283e+00 -3.245603e+00 1.272886e+01 -7.443108e+00 1.243251e+00 -1.549489e+01 -7.759122e+00 -8.539120e-01 -1.923977e+00 -9.919866e+00 -1.196065e+01 1.184166e+01 1.160099e+01 -1.075537e+01 2.162890e+01 -9.138276e+00 5.924840e+00 -4.702666e+00 -2.763581e-02 -7.809760e+00 6.846570e+00 1.376702e+01 2.236592e+00 5.196164e-01 1.547203e+01 6.243940e+00 1.550407e-01 -3.295706e+00 1.476240e+00 1.490885e+00 6.621488e+00 3.600029e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
29 -3.738091e+01 8.517454e+00 1.428635e+01 2.697246e+01 5.407075e+01 -4.975935e+01 -4.938769e+01 7.445264e+00 -2.690954e+00 -7.660642e+01 5.021371e+01 -3.177729e+01 3.373881e+01 -5.223577e+01 2.220021e+01 3.580856e+01 2.566719e+01 2.217080e+01 -5.570985e+01 2.223286e+01 -1.681968e+01 -3.934005e+01 -4.405814e+01 4.004497e+01 -1.508332e-01 2.265763e+01 -1.801173e+01 5.447403e+00 1.312823e+00 -1.020859e+01 -2.345676e+01 4.750211e+00 6.035077e+00 -1.727232e+01 3.839096e+00 -5.214485e+00 -8.026226e-01 -1.973750e+01 2.295295e+01 8.543424e+00 -1.677997e+01 3.096515e+01 -1.212755e+01 7.910782e+00 -1.937218e+00 4.118856e+00 -3.540915e+00 -3.306945e+00 1.215867e+00 1.171693e+01 -2.777168e+01 2.989300e+01 -2.906033e+01 4.765559e+00 -3.195934e+00 1.246713e+01 -7.804885e+00 1.842337e+00 -1.541619e+01 -8.191179e+00 -5.644650e-01 -2.513743e+00 -1.016504e+01 -1.158302e+01 1.200657e+01 1.165760e+01 -1.014470e+01 2.168232e+01 -8.699575e+00 6.189789e+00 -5.208365e+00 -8.287026e-02 -7.697240e+00 6.691829e+00 1.486305e+01 2.135474e+00 7.124475e-01 1.550114e+01 7.141199e+00 -8.272511e-02 -4.282397e+00 1.291871e+00 1.771676e+00 6.386541e+00 3.417904e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
30 -3.744082e+01 8.438700e+00 1.520601e+01 2.772318e+01 5.391979e+01 -4.960816e+01 -4.993073e+01 7.508775e+00 -1.811966e+00 -7.590036e+01 5.140958e+01 -3.190747e+01 3.313030e+01 -5.349439e+01 2.099295e+01 3.658132e+01 2.518618e+01 2.177283e+01 -5.495419e+01 2.251907e+01 -1.586129e+01 -3.958659e+01 -4.353849e+01 4.023562e+01 3.819127e-01 2.228784e+01 -1.764683e+01 5.078274e+00 6.118807e-01 -9.826858e+00 -2.297170e+01 4.409430e+00 5.765384e+00 -1.693534e+01 3.249734e+00 -4.132223e+00 -1.997505e-01 -2.022681e+01 2.315391e+01 9.244665e+00 -1.709117e+01 3.126555e+01 -1.184549e+01 7.684067e+00 -2.124497e+00 3.856620e+00 -3.023146e+00 -3.590545e+00 1.151339e+00 1.111416e+01 -2.852073e+01 2.995153e+01 -2.924509e+01 4.871446e+00 -2.803462e+00 1.237654e+01 -7.456620e+00 1.374139e+00 -1.561013e+01 -8.637183e+00 -1.297735e-01 -2.145363e+00 -9.963925e+00 -1.153246e+01 1.190961e+01 1.169732e+01 -1.026489e+01 2.154630e+01 -8.304864e+00 6.276427e+00 -4.280780e+00 -7.761250e-01 -7.698623e+00 7.327595e+00 1.446845e+01 2.177269e+00 7.600230e-01 1.514958e+01 7.225607e+00 3.254480e-01 -4.029845e+00 9.594230e-01 1.911614e+00 7.050763e+00 3.150007e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
31 -3.920874e+01 1.070106e+01 1.570853e+01 2.603129e+01 5.315569e+01 -4.832011e+01 -4.941410e+01 6.694287e+00 -1.882418e+00 -7.366672e+01 5.094826e+01 -3.367431e+01 3.304994e+01 -5.404464e+01 2.030390e+01 3.755087e+01 2.497419e+01 2.107237e+01 -5.491546e+01 2.392302e+01 -1.661165e+01 -3.799002e+01 -4.333105e+01 3.996998e+01 5.849069e-01 2.277436e+01 -1.751355e+01 3.930102e+00 7.343811e-01 -9.300114e+00 -2.456963e+01 4.713104e+00 4.906467e+00 -1.632240e+01 3.265601e+00 -4.131637e+00 -2.413689e-01 -2.032363e+01 2.311358e+01 8.416288e+00 -1.632436e+01 3.138469e+01 -1.077608e+01 7.587652e+00 -2.444776e+00 3.583736e+00 -3.641379e+00 -3.643636e+00 4.737935e-01 1.161996e+01 -2.779640e+01 2.928425e+01 -2.886573e+01 5.860104e+00 -3.288291e+00 1.269199e+01 -7.571807e+00 1.026507e+00 -1.535049e+01 -8.658582e+00 1.905865e-02 -1.523573e+00 -1.006091e+01 -1.108228e+01 1.142440e+01 1.161837e+01 -1.022125e+01 2.128526e+01 -9.176870e+00 6.444540e+00 -4.688550e+00 -8.417757e-01 -7.019832e+00 6.784868e+00 1.480112e+01 1.381615e+00 8.017514e-01 1.563479e+01 6.897181e+00 3.531303e-01 -4.072559e+00 1.093803e+00 1.014841e+00 6.823828e+00 2.649506e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
32 -3.626745e+01 1.306697e+01 1.999834e+01 2.585433e+01 5.022760e+01 -5.107572e+01 -5.030065e+01 7.215441e+00 -1.852026e+00 -7.400326e+01 5.150025e+01 -3.374353e+01 3.220467e+01 -5.292145e+01 2.026909e+01 3.633849e+01 2.511964e+01 2.006302e+01 -5.440820e+01 2.344223e+01 -1.660757e+01 -3.815719e+01 -4.219288e+01 4.001164e+01 1.656873e-01 2.233465e+01 -1.926031e+01 5.172484e+00 4.399260e-01 -9.361825e+00 -2.402497e+01 4.474455e+00 5.003222e+00 -1.707510e+01 3.107726e+00 -3.304482e+00 8.875054e-02 -2.029416e+01 2.266279e+01 9.181397e+00 -1.603799e+01 3.163188e+01 -1.177219e+01 7.832544e+00 -1.574589e+00 3.510525e+00 -3.093548e+00 -3.701411e+00 1.031211e+00 1.085715e+01 -2.819707e+01 2.984087e+01 -2.845547e+01 5.466013e+00 -2.958595e+00 1.250138e+01 -8.051366e+00 1.610716e+00 -1.511514e+01 -8.949297e+00 1.626022e-01 -2.360639e+00 -9.947569e+00 -1.118066e+01 1.176124e+01 1.164401e+01 -9.903575e+00 2.105832e+01 -8.021177e+00 6.259313e+00 -4.779042e+00 -4.362755e-01 -6.986036e+00 6.726918e+00 1.420168e+01 1.924730e+00 6.217361e-01 1.588270e+01 7.405018e+00 5.811776e-01 -4.542783e+00 1.121783e+00 3.186277e-01 7.436177e+00 2.939177e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
33 -3.927098e+01 1.023421e+01 2.118857e+01 2.497320e+01 4.808367e+01 -5.072583e+01 -4.841370e+01 8.846034e+00 -2.703948e+00 -7.396296e+01 5.236740e+01 -3.266890e+01 3.289880e+01 -5.325702e+01 2.036674e+01 3.551271e+01 2.539139e+01 2.043767e+01 -5.444690e+01 2.288394e+01 -1.716930e+01 -3.970806e+01 -4.196916e+01 3.985738e+01 -7.990148e-02 2.172028e+01 -1.860619e+01 5.765715e+00 8.744057e-01 -9.370712e+00 -2.434874e+01 4.081562e+00 4.873544e+00 -1.687335e+01 2.827829e+00 -4.624596e+00 2.439726e-01 -2.003108e+01 2.261902e+01 9.637329e+00 -1.610324e+01 3.089371e+01 -1.160682e+01 8.128972e+00 -1.466388e+00 3.546076e+00 -3.197082e+00 -3.472889e+00 9.805882e-01 1.130601e+01 -2.764799e+01 2.920338e+01 -2.872023e+01 5.912951e+00 -2.665421e+00 1.322521e+01 -7.609392e+00 1.320990e+00 -1.509178e+01 -8.589575e+00 1.410716e-01 -2.800626e+00 -1.035094e+01 -1.118507e+01 1.168721e+01 1.176873e+01 -1.012236e+01 2.122952e+01 -7.596804e+00 6.261352e+00 -4.595650e+00 -1.053516e-02 -6.637384e+00 7.230023e+00 1.399697e+01 1.872339e+00 8.475860e-01 1.579053e+01 7.355620e+00 9.642746e-01 -4.038116e+00 1.338896e+00 9.046488e-01 7.179665e+00 3.132750e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
34 -3.789040e+01 1.588715e+01 1.994114e+01 2.615235e+01 5.203669e+01 -4.965243e+01 -4.861955e+01 9.222461e+00 -1.270701e+00 -7.342083e+01 5.132619e+01 -3.202709e+01 3.232138e+01 -5.302302e+01 1.972264e+01 3.728994e+01 2.639375e+01 2.061449e+01 -5.563187e+01 2.458418e+01 -1.695865e+01 -3.897298e+01 -4.255991e+01 3.980066e+01 4.092473e-01 2.145833e+01 -1.792826e+01 4.595868e+00 1.972625e+00 -9.308849e+00 -2.433532e+01 4.771522e+00 5.179641e+00 -1.747227e+01 3.447411e+00 -4.240049e+00 -6.521604e-01 -2.027676e+01 2.316351e+01 9.028590e+00 -1.659261e+01 3.156644e+01 -1.183164e+01 7.672377e+00 -1.923211e+00 3.883158e+00 -4.000794e+00 -3.405857e+00 1.020249e+00 1.145401e+01 -2.820865e+01 2.916380e+01 -2.905416e+01 5.854760e+00 -3.027564e+00 1.277015e+01 -7.491597e+00 1.579455e+00 -1.518618e+01 -8.182918e+00 2.223397e-01 -3.130374e+00 -1.021992e+01 -1.174433e+01 1.176102e+01 1.215085e+01 -1.000810e+01 2.080799e+01 -8.302449e+00 5.984153e+00 -4.818410e+00 -3.194372e-01 -6.950703e+00 7.044324e+00 1.395410e+01 1.680537e+00 9.362137e-01 1.548490e+01 7.084142e+00 7.166241e-01 -4.185575e+00 1.151429e+00 1.038366e+00 6.848698e+00 2.996605e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
35 -3.722111e+01 1.498145e+01 1.876381e+01 2.790825e+01 5.035458e+01 -5.080099e+01 -5.000319e+01 7.536034e+00 -1.994123e+00 -7.507862e+01 5.357802e+01 -3.274564e+01 3.277988e+01 -5.316745e+01 2.033237e+01 3.646374e+01 2.485279e+01 2.108328e+01 -5.447515e+01 2.362641e+01 -1.687501e+01 -3.829471e+01 -4.296227e+01 3.984240e+01 1.661129e-01 2.168538e+01 -1.813351e+01 5.748350e+00 2.022379e+00 -9.298566e+00 -2.343981e+01 4.756132e+00 5.832281e+00 -1.787549e+01 3.259484e+00 -3.765605e+00 2.007265e-01 -1.995060e+01 2.263406e+01 9.723774e+00 -1.603751e+01 3.192534e+01 -1.173659e+01 7.592179e+00 -1.305496e+00 3.625096e+00 -3.330175e+00 -3.737595e+00 7.598445e-01 1.103210e+01 -2.869695e+01 3.023035e+01 -2.859197e+01 5.462721e+00 -3.626307e+00 1.277860e+01 -8.249346e+00 1.626660e+00 -1.499785e+01 -8.815726e+00 3.881483e-01 -2.718959e+00 -1.026689e+01 -1.161595e+01 1.195628e+01 1.151829e+01 -1.019180e+01 2.119594e+01 -7.969139e+00 6.109342e+00 -4.936293e+00 -2.707232e-01 -7.416199e+00 6.926780e+00 1.479004e+01 1.570397e+00 8.184982e-01 1.594314e+01 7.280101e+00 7.485660e-01 -4.064748e+00 1.285299e+00 5.750480e-01 6.461120e+00 3.253432e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
36 -3.645222e+01 2.071993e+01 2.101393e+01 2.691398e+01 5.147391e+01 -5.167197e+01 -4.923273e+01 9.239327e+00 -1.342435e+00 -7.443180e+01 5.174780e+01 -3.224316e+01 3.388660e+01 -5.393384e+01 2.020325e+01 3.740445e+01 2.497925e+01 2.106745e+01 -5.505169e+01 2.480974e+01 -1.668966e+01 -3.818489e+01 -4.279071e+01 3.906513e+01 -1.054871e+00 2.230090e+01 -1.839380e+01 4.877952e+00 1.865401e+00 -9.645799e+00 -2.448834e+01 4.820925e+00 5.722043e+00 -1.715374e+01 3.742648e+00 -4.186684e+00 4.829152e-01 -1.967640e+01 2.307812e+01 9.430174e+00 -1.648488e+01 3.179618e+01 -1.184789e+01 7.877565e+00 -1.813519e+00 3.684795e+00 -3.412107e+00 -3.994560e+00 1.420711e+00 1.104313e+01 -2.848217e+01 2.945625e+01 -2.833810e+01 5.444034e+00 -2.947742e+00 1.234037e+01 -7.674673e+00 8.020458e-01 -1.522904e+01 -8.781874e+00 3.307580e-01 -2.458654e+00 -1.013337e+01 -1.159619e+01 1.189006e+01 1.253166e+01 -1.049264e+01 2.139140e+01 -8.368457e+00 6.030778e+00 -4.498253e+00 -4.316154e-01 -7.371674e+00 7.251936e+00 1.420968e+01 1.434216e+00 3.089275e-01 1.559221e+01 7.327041e+00 2.345914e-01 -3.844914e+00 1.303729e+00 1.012073e+00 6.536266e+00 3.812392e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
37 -3.708146e+01 1.770622e+01 1.519814e+01 2.745415e+01 5.696283e+01 -4.802705e+01 -5.011538e+01 7.024812e+00 -8.091709e-01 -7.575355e+01 5.009366e+01 -3.251216e+01 3.273076e+01 -5.372667e+01 2.137862e+01 3.795544e+01 2.623846e+01 2.192848e+01 -5.499253e+01 2.369324e+01 -1.567562e+01 -3.900119e+01 -4.286324e+01 3.940200e+01 1.420737e-02 2.161526e+01 -1.693000e+01 4.927187e+00 1.751354e+00 -9.472367e+00 -2.363098e+01 4.212961e+00 5.871429e+00 -1.685723e+01 3.304914e+00 -3.518570e+00 2.784137e-01 -1.964501e+01 2.256615e+01 9.093846e+00 -1.635685e+01 3.131726e+01 -1.201689e+01 7.726496e+00 -1.739781e+00 3.786819e+00 -4.489213e+00 -3.602985e+00 1.377642e+00 1.115985e+01 -2.879296e+01 2.917108e+01 -2.796266e+01 5.533324e+00 -3.646448e+00 1.245070e+01 -7.749569e+00 1.479121e+00 -1.536765e+01 -8.409407e+00 -1.277766e-01 -2.421520e+00 -9.879928e+00 -1.170290e+01 1.145959e+01 1.205057e+01 -1.022069e+01 2.134715e+01 -8.658203e+00 6.220108e+00 -4.779044e+00 -7.696146e-01 -6.997696e+00 7.010570e+00 1.374459e+01 1.216564e+00 8.360943e-01 1.548993e+01 6.802551e+00 5.462495e-02 -3.660276e+00 1.215582e+00 1.502832e+00 6.720455e+00 3.297170e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
38 -3.797861e+01 1.119262e+01 1.752391e+01 2.498204e+01 5.210696e+01 -4.994976e+01 -5.104429e+01 6.590375e+00 -2.396187e+00 -7.554128e+01 5.179556e+01 -3.327067e+01 3.464762e+01 -5.418614e+01 2.133968e+01 3.524918e+01 2.440555e+01 2.126446e+01 -5.531694e+01 2.281315e+01 -1.595924e+01 -3.861634e+01 -4.286791e+01 3.942573e+01 -3.731894e-01 2.101831e+01 -1.852665e+01 5.583976e+00 1.730217e+00 -9.156003e+00 -2.379343e+01 4.286230e+00 5.856972e+00 -1.701899e+01 3.564750e+00 -3.721919e+00 1.214812e-01 -2.027041e+01 2.218271e+01 9.026809e+00 -1.609200e+01 3.203979e+01 -1.191383e+01 8.156237e+00 -1.180161e+00 3.553992e+00 -3.270706e+00 -3.615116e+00 1.094667e+00 1.065430e+01 -2.814072e+01 2.950491e+01 -2.826605e+01 5.077901e+00 -3.919211e+00 1.277225e+01 -8.106308e+00 2.305081e+00 -1.574643e+01 -8.594942e+00 4.305177e-01 -2.632229e+00 -1.059080e+01 -1.174726e+01 1.198238e+01 1.167297e+01 -9.449371e+00 2.163996e+01 -8.431867e+00 5.770802e+00 -5.445867e+00 -3.547382e-01 -7.041110e+00 6.830866e+00 1.461517e+01 2.121757e+00 1.040817e+00 1.612899e+01 7.222910e+00 -1.422182e-01 -4.072598e+00 8.647945e-01 3.343499e-01 7.328338e+00 3.118360e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
39 -3.909519e+01 1.216215e+01 1.466421e+01 2.656324e+01 5.610172e+01 -4.883070e+01 -4.868537e+01 7.276431e+00 -9.261414e-01 -7.599825e+01 5.080039e+01 -3.213701e+01 3.421553e+01 -5.348598e+01 2.146222e+01 3.681283e+01 2.462423e+01 2.235110e+01 -5.532874e+01 2.212328e+01 -1.559376e+01 -3.930944e+01 -4.360190e+01 3.976588e+01 -2.639366e-01 2.208489e+01 -1.751090e+01 4.963543e+00 8.668903e-01 -9.581554e+00 -2.391176e+01 3.975787e+00 5.633901e+00 -1.693591e+01 3.298725e+00 -4.537788e+00 -3.191470e-01 -1.951683e+01 2.339627e+01 8.769781e+00 -1.650474e+01 3.161328e+01 -1.166647e+01 8.430596e+00 -1.375076e+00 3.406044e+00 -4.090429e+00 -3.901223e+00 1.034251e+00 1.122475e+01 -2.822406e+01 2.932223e+01 -2.905901e+01 5.181812e+00 -3.418883e+00 1.245438e+01 -7.742971e+00 1.511153e+00 -1.558464e+01 -8.546563e+00 -5.737289e-02 -2.668946e+00 -1.033047e+01 -1.186014e+01 1.117482e+01 1.178896e+01 -1.023285e+01 2.131779e+01 -8.760969e+00 6.433662e+00 -4.769339e+00 -7.558858e-01 -7.323937e+00 7.641451e+00 1.449160e+01 1.954693e+00 9.526248e-01 1.547069e+01 6.713031e+00 4.143141e-01 -3.664683e+00 1.245740e+00 1.290045e+00 6.925118e+00 3.535388e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
40 -3.734434e+01 1.536346e+01 1.501820e+01 2.826661e+01 5.540312e+01 -5.068465e+01 -5.187566e+01 9.638739e+00 -2.221988e+00 -7.572771e+01 5.147529e+01 -3.174938e+01 3.423461e+01 -5.373065e+01 2.095113e+01 3.738123e+01 2.495858e+01 2.169787e+01 -5.534783e+01 2.360939e+01 -1.601659e+01 -3.938830e+01 -4.298187e+01 3.872906e+01 -2.373344e-01 2.183540e+01 -1.868423e+01 5.774287e+00 1.153016e+00 -9.444695e+00 -2.390106e+01 4.107251e+00 6.547248e+00 -1.795339e+01 3.497568e+00 -4.035771e+00 7.191036e-02 -1.941422e+01 2.236416e+01 9.969096e+00 -1.623114e+01 3.206143e+01 -1.171336e+01 7.844031e+00 -9.686617e-01 3.817699e+00 -3.573396e+00 -4.047832e+00 1.219555e+00 1.047865e+01 -2.893186e+01 2.961451e+01 -2.844928e+01 5.035500e+00 -3.796699e+00 1.294655e+01 -7.631590e+00 1.435812e+00 -1.523266e+01 -8.639617e+00 3.905311e-01 -2.372433e+00 -9.879177e+00 -1.165489e+01 1.136018e+01 1.216098e+01 -1.012619e+01 2.142136e+01 -8.799047e+00 5.892821e+00 -4.954861e+00 -6.102811e-01 -7.086044e+00 7.356133e+00 1.438910e+01 1.852674e+00 8.082009e-01 1.594938e+01 7.219465e+00 4.361508e-01 -3.475609e+00 9.911378e-01 1.307442e+00 7.075036e+00 3.798894e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
41 -3.662206e+01 1.483802e+01 1.566388e+01 2.704853e+01 5.522281e+01 -5.054401e+01 -4.970810e+01 9.065401e+00 -1.579605e+00 -7.751808e+01 5.073433e+01 -3.196064e+01 3.445698e+01 -5.292115e+01 2.143318e+01 3.747862e+01 2.444123e+01 2.226344e+01 -5.582294e+01 2.356186e+01 -1.606767e+01 -3.917998e+01 -4.304396e+01 3.959709e+01 -7.968585e-01 2.260623e+01 -1.813931e+01 5.562919e+00 1.267358e+00 -9.386909e+00 -2.338325e+01 3.582691e+00 6.698814e+00 -1.788053e+01 3.677228e+00 -4.093778e+00 6.443472e-01 -1.921647e+01 2.257147e+01 9.507132e+00 -1.647310e+01 3.143442e+01 -1.240296e+01 8.149865e+00 -1.347672e+00 4.255899e+00 -3.182140e+00 -3.784641e+00 1.785678e+00 1.030003e+01 -2.892211e+01 3.023665e+01 -2.828658e+01 5.120712e+00 -3.996870e+00 1.246928e+01 -7.554437e+00 1.226854e+00 -1.560668e+01 -8.669010e+00 2.963511e-02 -2.703067e+00 -9.847268e+00 -1.154818e+01 1.177934e+01 1.253970e+01 -1.008406e+01 2.142232e+01 -8.926109e+00 6.422352e+00 -4.848072e+00 -8.030842e-01 -6.959363e+00 7.571949e+00 1.379597e+01 2.483814e+00 5.383389e-01 1.564279e+01 6.939935e+00 1.823090e-01 -3.029941e+00 1.040339e+00 1.529534e+00 6.599039e+00 3.907098e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
42 -3.498756e+01 1.576267e+01 1.385926e+01 2.928038e+01 5.620242e+01 -5.163227e+01 -5.096881e+01 7.565028e+00 -1.634414e+00 -7.710627e+01 5.285115e+01 -3.381305e+01 3.380609e+01 -5.326074e+01 2.233049e+01 3.767569e+01 2.559211e+01 2.108363e+01 -5.526217e+01 2.317375e+01 -1.682685e+01 -3.959799e+01 -4.330455e+01 4.050151e+01 -6.234614e-01 2.253989e+01 -1.872427e+01 5.698727e+00 6.559973e-01 -9.516954e+00 -2.361042e+01 2.937059e+00 6.691575e+00 -1.766365e+01 3.208937e+00 -4.136023e+00 -3.379993e-01 -1.930471e+01 2.290230e+01 9.283275e+00 -1.690348e+01 3.121955e+01 -1.257411e+01 7.852906e+00 -1.088162e+00 3.388321e+00 -3.217860e+00 -3.883691e+00 1.510021e+00 1.070462e+01 -2.887427e+01 3.008202e+01 -2.878568e+01 4.680779e+00 -2.949678e+00 1.247794e+01 -7.254824e+00 1.447734e+00 -1.554657e+01 -8.687841e+00 5.770827e-01 -2.752990e+00 -9.967570e+00 -1.135521e+01 1.238098e+01 1.247365e+01 -1.018104e+01 2.138129e+01 -8.966606e+00 6.505849e+00 -4.974857e+00 -8.413328e-01 -7.644108e+00 7.160342e+00 1.423072e+01 1.972418e+00 7.790565e-01 1.588311e+01 7.084482e+00 4.746115e-02 -3.482350e+00 1.354231e+00 1.467655e+00 7.109183e+00 3.768471e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
43 -3.458233e+01 1.824331e+01 1.734324e+01 2.755736e+01 5.466892e+01 -5.220126e+01 -4.918554e+01 6.791573e+00 -1.933970e+00 -7.586938e+01 5.480754e+01 -3.511653e+01 3.139935e+01 -5.236152e+01 2.119574e+01 3.721739e+01 2.588353e+01 2.054327e+01 -5.465389e+01 2.475288e+01 -1.562600e+01 -3.839743e+01 -4.328124e+01 3.944557e+01 -3.241034e-01 2.175345e+01 -1.771846e+01 5.101168e+00 1.768770e+00 -8.628290e+00 -2.342846e+01 4.386675e+00 6.632051e+00 -1.784046e+01 3.718039e+00 -4.137218e+00 -3.326209e-01 -1.982430e+01 2.254287e+01 9.721995e+00 -1.596405e+01 3.212320e+01 -1.244703e+01 6.998906e+00 -8.801548e-01 3.796243e+00 -3.626073e+00 -3.839805e+00 1.320972e+00 1.081285e+01 -2.919540e+01 3.040636e+01 -2.935775e+01 4.677015e+00 -3.468406e+00 1.253227e+01 -7.757491e+00 1.500200e+00 -1.492245e+01 -8.470490e+00 6.886745e-01 -2.608052e+00 -9.779280e+00 -1.171021e+01 1.173042e+01 1.237330e+01 -9.869392e+00 2.139338e+01 -8.942343e+00 6.633122e+00 -4.924823e+00 -7.984268e-01 -7.487652e+00 7.221666e+00 1.421221e+01 2.095453e+00 6.929207e-01 1.556454e+01 6.785677e+00 1.353597e-01 -3.615632e+00 1.617237e+00 1.717693e+00 6.506649e+00 3.800793e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
44 -3.596770e+01 1.317418e+01 1.812194e+01 2.444356e+01 5.214672e+01 -5.318946e+01 -4.990035e+01 7.385457e+00 -2.529652e+00 -7.596864e+01 5.204113e+01 -3.448630e+01 3.221379e+01 -5.257527e+01 2.170963e+01 3.733854e+01 2.554983e+01 2.034129e+01 -5.520127e+01 2.405867e+01 -1.586607e+01 -3.806817e+01 -4.283231e+01 3.980037e+01 -6.389814e-01 2.188445e+01 -1.918822e+01 5.042526e+00 1.050619e+00 -8.998036e+00 -2.370147e+01 3.879825e+00 6.777375e+00 -1.810068e+01 3.902032e+00 -4.023186e+00 -7.501229e-01 -2.002450e+01 2.269884e+01 9.397545e+00 -1.619088e+01 3.261371e+01 -1.250382e+01 7.162265e+00 -1.599837e+00 4.055699e+00 -3.235031e+00 -3.557499e+00 8.922583e-01 1.074750e+01 -2.823322e+01 2.933670e+01 -2.827624e+01 5.515946e+00 -3.622683e+00 1.288645e+01 -8.119585e+00 1.800852e+00 -1.499556e+01 -8.789077e+00 7.705884e-01 -2.940267e+00 -9.820198e+00 -1.123695e+01 1.185250e+01 1.233544e+01 -9.489263e+00 2.128746e+01 -9.056274e+00 6.205098e+00 -5.422600e+00 -3.816774e-01 -7.249832e+00 6.880746e+00 1.423663e+01 2.394168e+00 1.069947e+00 1.590842e+01 7.296987e+00 -4.427229e-01 -4.184008e+00 1.582338e+00 8.316052e-01 7.089807e+00 3.483794e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
45 -3.571276e+01 2.049240e+01 1.929481e+01 2.598438e+01 5.294492e+01 -5.377511e+01 -4.896784e+01 7.920604e+00 -1.884992e+00 -7.642022e+01 5.369652e+01 -3.294816e+01 3.317718e+01 -5.316174e+01 2.199133e+01 3.714644e+01 2.574007e+01 2.124201e+01 -5.521480e+01 2.436030e+01 -1.571815e+01 -3.865883e+01 -4.394997e+01 3.996543e+01 -5.166167e-01 2.232293e+01 -1.889423e+01 5.210244e+00 1.078687e+00 -9.803704e+00 -2.330094e+01 4.106816e+00 6.620777e+00 -1.779441e+01 3.760816e+00 -4.365002e+00 1.858942e-01 -2.015262e+01 2.281286e+01 1.037760e+01 -1.652528e+01 3.221833e+01 -1.252220e+01 7.334571e+00 -1.180303e+00 3.600772e+00 -2.617180e+00 -3.462388e+00 7.645372e-01 1.021825e+01 -2.875938e+01 3.011455e+01 -2.836599e+01 4.827136e+00 -3.697117e+00 1.275114e+01 -7.818953e+00 1.413035e+00 -1.598067e+01 -8.810313e+00 6.212937e-02 -3.292711e+00 -1.029117e+01 -1.190390e+01 1.283085e+01 1.162890e+01 -9.467249e+00 2.187711e+01 -8.454432e+00 6.012509e+00 -5.217074e+00 -6.283666e-01 -7.318584e+00 7.214887e+00 1.451354e+01 2.452304e+00 1.121364e+00 1.642309e+01 7.326050e+00 -1.031257e-01 -4.173777e+00 1.085214e+00 5.313570e-01 7.087198e+00 3.263354e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
46 -3.555329e+01 1.340423e+01 1.444894e+01 2.702165e+01 5.555871e+01 -5.240014e+01 -4.975883e+01 7.707492e+00 -1.281844e+00 -7.611267e+01 5.138908e+01 -3.349395e+01 3.284760e+01 -5.272938e+01 2.283337e+01 3.761348e+01 2.572812e+01 2.158790e+01 -5.580707e+01 2.384932e+01 -1.586320e+01 -3.914138e+01 -4.344364e+01 4.014769e+01 -1.047657e+00 2.187605e+01 -1.824785e+01 5.302571e+00 1.285845e+00 -9.269835e+00 -2.373608e+01 3.652568e+00 6.718385e+00 -1.728370e+01 3.652855e+00 -3.949516e+00 -5.230586e-01 -1.967471e+01 2.318244e+01 9.093385e+00 -1.717952e+01 3.198918e+01 -1.212139e+01 7.619828e+00 -1.554106e+00 3.805916e+00 -3.521316e+00 -3.468475e+00 1.328801e+00 1.113956e+01 -2.885111e+01 2.957504e+01 -2.850302e+01 4.881661e+00 -3.792623e+00 1.262228e+01 -7.490034e+00 1.706021e+00 -1.591131e+01 -8.731900e+00 -6.629515e-02 -3.299479e+00 -9.993580e+00 -1.174492e+01 1.204946e+01 1.192702e+01 -9.979094e+00 2.122556e+01 -8.883978e+00 6.348276e+00 -5.625899e+00 -4.001879e-01 -6.982786e+00 7.266622e+00 1.488345e+01 2.268415e+00 1.293631e+00 1.566063e+01 7.407626e+00 2.025224e-01 -4.426258e+00 1.555893e+00 8.885145e-01 6.981270e+00 3.501486e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
47 -3.657740e+01 9.906962e+00 1.455563e+01 2.560421e+01 5.526383e+01 -5.108875e+01 -5.182798e+01 8.091162e+00 -3.561519e+00 -7.747116e+01 5.080993e+01 -3.350001e+01 3.319865e+01 -5.201291e+01 2.164103e+01 3.732141e+01 2.604029e+01 2.241120e+01 -5.575089e+01 2.441154e+01 -1.565291e+01 -3.867643e+01 -4.313504e+01 3.976999e+01 -6.342034e-01 2.276129e+01 -1.916558e+01 5.817453e+00 1.286128e-01 -8.465813e+00 -2.393149e+01 4.151874e+00 7.022341e+00 -1.866815e+01 4.081389e+00 -4.575275e+00 -4.604510e-03 -1.883119e+01 2.290179e+01 1.018593e+01 -1.576036e+01 3.240421e+01 -1.237937e+01 7.448358e+00 -9.786963e-01 3.928670e+00 -3.383665e+00 -3.825476e+00 2.025676e+00 1.121457e+01 -2.865676e+01 3.045251e+01 -2.833061e+01 5.375431e+00 -3.557778e+00 1.265306e+01 -8.255945e+00 1.253950e+00 -1.547624e+01 -8.653799e+00 1.281083e-01 -2.282421e+00 -9.630786e+00 -1.217131e+01 1.201718e+01 1.250644e+01 -1.035150e+01 2.168402e+01 -9.417021e+00 6.533943e+00 -4.945452e+00 -1.480773e-01 -7.587607e+00 7.474577e+00 1.445361e+01 2.239398e+00 6.384247e-01 1.570899e+01 7.311385e+00 -6.207727e-02 -4.028247e+00 1.719860e+00 9.705978e-01 7.022888e+00 3.805320e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
48 -3.699110e+01 1.611013e+01 6.199237e+00 3.134482e+01 6.081901e+01 -4.977318e+01 -5.152233e+01 8.840142e+00 -3.243130e+00 -7.803604e+01 5.091246e+01 -3.289433e+01 3.419117e+01 -5.372868e+01 2.229456e+01 3.873864e+01 2.657136e+01 2.328727e+01 -5.671953e+01 2.351861e+01 -1.663744e+01 -4.045366e+01 -4.409505e+01 4.039392e+01 -1.274253e+00 2.270563e+01 -1.794416e+01 4.987493e+00 8.364427e-01 -9.297826e+00 -2.384267e+01 3.827899e+00 6.790388e+00 -1.824229e+01 3.643107e+00 -4.423643e+00 -6.975929e-01 -1.916863e+01 2.297882e+01 9.492565e+00 -1.719029e+01 3.112712e+01 -1.213656e+01 8.056632e+00 -1.704986e+00 3.130877e+00 -4.141780e+00 -4.172918e+00 1.724276e+00 1.074978e+01 -2.875925e+01 3.038965e+01 -2.925286e+01 4.549832e+00 -3.045910e+00 1.195509e+01 -7.051589e+00 1.032222e+00 -1.610244e+01 -7.895376e+00 4.991218e-02 -2.410142e+00 -9.967208e+00 -1.183263e+01 1.162861e+01 1.250216e+01 -1.067118e+01 2.181983e+01 -9.827376e+00 6.763238e+00 -5.109695e+00 -8.625414e-01 -7.780344e+00 6.834553e+00 1.376022e+01 2.248980e+00 2.460916e-01 1.566820e+01 6.453984e+00 -1.027033e-01 -3.499425e+00 1.294934e+00 1.277309e+00 6.532398e+00 3.982024e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
49 -3.449515e+01 2.159105e+01 8.299994e+00 3.122850e+01 6.055649e+01 -4.936285e+01 -5.081471e+01 7.718409e+00 -9.909555e-01 -7.771219e+01 5.096505e+01 -3.354187e+01 3.307169e+01 -5.325930e+01 2.193583e+01 3.855482e+01 2.642805e+01 2.240641e+01 -5.643499e+01 2.398627e+01 -1.668498e+01 -4.015113e+01 -4.406173e+01 4.002490e+01 -5.548984e-01 2.169540e+01 -1.748596e+01 4.972826e+00 1.125220e+00 -9.184657e+00 -2.366354e+01 3.782994e+00 6.604025e+00 -1.761455e+01 2.835385e+00 -3.860216e+00 -3.019832e-01 -1.955602e+01 2.299363e+01 9.298401e+00 -1.708383e+01 3.147964e+01 -1.298791e+01 7.941124e+00 -1.610504e+00 3.652157e+00 -4.417055e+00 -4.505337e+00 1.325542e+00 1.072417e+01 -2.895076e+01 3.025011e+01 -2.903501e+01 4.862712e+00 -3.558227e+00 1.217645e+01 -7.275620e+00 5.723910e-01 -1.545026e+01 -8.427538e+00 4.475599e-01 -1.811981e+00 -9.823429e+00 -1.171718e+01 1.152470e+01 1.228538e+01 -1.025290e+01 2.190317e+01 -9.637678e+00 7.470146e+00 -5.003557e+00 -8.057534e-01 -7.424835e+00 6.794498e+00 1.391612e+01 2.295703e+00 1.806527e-01 1.552450e+01 6.786895e+00 -2.341591e-01 -2.916960e+00 1.530790e+00 1.752157e+00 6.410777e+00 4.200349e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
50 -3.392704e+01 2.147057e+01 8.534218e+00 3.257264e+01 5.983587e+01 -4.861739e+01 -5.066925e+01 8.399388e+00 -5.064102e-01 -7.834304e+01 5.037982e+01 -3.190109e+01 3.466191e+01 -5.450105e+01 2.227316e+01 3.822185e+01 2.662965e+01 2.285003e+01 -5.855060e+01 2.326685e+01 -1.687106e+01 -4.018195e+01 -4.425250e+01 3.971318e+01 -9.485531e-01 2.178136e+01 -1.795763e+01 4.855139e+00 1.694643e+00 -1.005983e+01 -2.497838e+01 3.229894e+00 6.041198e+00 -1.722965e+01 2.512776e+00 -4.369016e+00 -3.545939e-01 -1.973407e+01 2.333506e+01 9.237169e+00 -1.727734e+01 3.135852e+01 -1.222102e+01 8.407366e+00 -1.868277e+00 3.985147e+00 -4.428461e+00 -4.134220e+00 1.354301e+00 1.128519e+01 -2.835872e+01 2.978672e+01 -2.900333e+01 4.981320e+00 -3.176623e+00 1.249201e+01 -7.322167e+00 1.568055e+00 -1.589397e+01 -8.087449e+00 -1.527051e-01 -2.684636e+00 -9.952022e+00 -1.173546e+01 1.160244e+01 1.191434e+01 -9.870864e+00 2.191750e+01 -9.229183e+00 6.673878e+00 -5.604543e+00 -9.252294e-01 -6.900145e+00 7.166814e+00 1.409136e+01 2.239486e+00 2.973499e-01 1.628168e+01 7.048411e+00 1.724044e-01 -3.195936e+00 1.209747e+00 1.622412e+00 6.858172e+00 4.093598e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
51 -3.545496e+01 1.389948e+01 3.188518e+00 3.212416e+01 6.423870e+01 -4.565458e+01 -5.122038e+01 6.929392e+00 -1.727561e+00 -7.963325e+01 4.748224e+01 -3.270779e+01 3.396627e+01 -5.340714e+01 2.366191e+01 3.859619e+01 2.725867e+01 2.395636e+01 -5.807633e+01 2.284959e+01 -1.730596e+01 -4.056815e+01 -4.466886e+01 4.046541e+01 -1.853314e-01 2.152915e+01 -1.744764e+01 5.220311e+00 1.339624e+00 -9.377520e+00 -2.421332e+01 3.376746e+00 6.782626e+00 -1.718663e+01 3.188782e+00 -3.967933e+00 -7.957222e-01 -1.924022e+01 2.294719e+01 9.111734e+00 -1.730733e+01 3.132584e+01 -1.237063e+01 8.679748e+00 -2.023355e+00 3.840018e+00 -4.865829e+00 -3.259576e+00 1.626454e+00 1.112072e+01 -2.880879e+01 2.984160e+01 -2.898630e+01 4.854860e+00 -4.226408e+00 1.179503e+01 -7.286459e+00 1.235746e+00 -1.610433e+01 -7.970176e+00 -6.352102e-01 -2.832569e+00 -1.002798e+01 -1.132068e+01 1.165154e+01 1.216837e+01 -9.722722e+00 2.186861e+01 -9.598879e+00 7.088960e+00 -5.855588e+00 -9.845015e-01 -7.201573e+00 6.651598e+00 1.357935e+01 1.887820e+00 7.600187e-01 1.589710e+01 6.438138e+00 -1.940699e-01 -3.094395e+00 9.206047e-01 2.047162e+00 6.962859e+00 3.824890e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
52 -3.623684e+01 1.301927e+01 8.613610e+00 3.054633e+01 5.965573e+01 -4.778832e+01 -5.163035e+01 8.647348e+00 -2.628577e+00 -7.781826e+01 4.957639e+01 -3.303832e+01 3.358318e+01 -5.373102e+01 2.276721e+01 3.889318e+01 2.691510e+01 2.336276e+01 -5.652240e+01 2.361581e+01 -1.771243e+01 -3.996180e+01 -4.440147e+01 4.062155e+01 1.210699e-01 2.245618e+01 -1.812808e+01 4.784693e+00 1.013432e+00 -9.293826e+00 -2.443645e+01 4.152687e+00 6.607556e+00 -1.738029e+01 3.337189e+00 -4.494102e+00 -2.521682e-01 -1.935469e+01 2.341955e+01 9.473809e+00 -1.704710e+01 3.148559e+01 -1.180738e+01 8.309964e+00 -1.738449e+00 3.906514e+00 -4.396169e+00 -4.357899e+00 1.076795e+00 1.116548e+01 -2.912998e+01 3.027266e+01 -2.908990e+01 5.049280e+00 -3.241241e+00 1.205354e+01 -7.598538e+00 1.512865e+00 -1.528307e+01 -7.999020e+00 1.350507e-01 -2.268750e+00 -9.726338e+00 -1.207259e+01 1.191961e+01 1.231605e+01 -1.046783e+01 2.177205e+01 -9.610095e+00 6.179740e+00 -5.413303e+00 -8.807733e-01 -7.373510e+00 7.218084e+00 1.397852e+01 1.995947e+00 4.617537e-01 1.588415e+01 7.085021e+00 -8.802865e-02 -3.555896e+00 1.310981e+00 1.653937e+00 6.622529e+00 4.116274e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
53 -3.584756e+01 9.438685e+00 1.069752e+01 2.850642e+01 5.793306e+01 -4.856029e+01 -5.340842e+01 9.909512e+00 -2.125844e+00 -7.782281e+01 4.984165e+01 -3.251391e+01 3.397556e+01 -5.411305e+01 2.230096e+01 3.751662e+01 2.701691e+01 2.224054e+01 -5.705382e+01 2.318983e+01 -1.743827e+01 -3.964041e+01 -4.407402e+01 4.044433e+01 -5.615399e-01 2.294451e+01 -1.915145e+01 5.585107e+00 7.304105e-01 -9.405571e+00 -2.420797e+01 3.918075e+00 6.277346e+00 -1.775010e+01 3.682961e+00 -4.887216e+00 -6.604956e-01 -1.936434e+01 2.276519e+01 9.909406e+00 -1.687048e+01 3.123547e+01 -1.228756e+01 8.629680e+00 -2.049191e+00 3.968022e+00 -3.514255e+00 -3.712765e+00 1.941893e+00 1.104426e+01 -2.895568e+01 3.012176e+01 -2.906543e+01 4.934390e+00 -3.184190e+00 1.192175e+01 -7.737213e+00 1.254183e+00 -1.601368e+01 -8.200724e+00 1.688224e-01 -2.708018e+00 -1.020092e+01 -1.186582e+01 1.156063e+01 1.212244e+01 -1.017921e+01 2.189354e+01 -9.117940e+00 6.522231e+00 -5.333614e+00 -6.341686e-01 -7.628053e+00 7.095445e+00 1.431832e+01 2.356695e+00 3.926683e-01 1.603131e+01 6.972878e+00 -4.221496e-02 -3.592108e+00 9.289249e-01 1.152962e+00 7.036892e+00 4.064564e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
54 -3.669551e+01 1.051018e+01 1.374354e+01 2.654177e+01 5.413935e+01 -4.960842e+01 -5.164598e+01 7.677127e+00 -2.840354e+00 -7.683432e+01 4.944939e+01 -3.335632e+01 3.243115e+01 -5.405542e+01 2.193338e+01 3.745147e+01 2.712508e+01 2.147515e+01 -5.618708e+01 2.322320e+01 -1.810688e+01 -3.914687e+01 -4.316286e+01 3.982068e+01 -2.837669e-01 2.221045e+01 -1.913905e+01 5.284676e+00 5.704173e-02 -9.003144e+00 -2.423359e+01 4.116593e+00 6.413630e+00 -1.796109e+01 3.737532e+00 -3.863434e+00 -4.003394e-01 -1.973745e+01 2.273400e+01 1.000947e+01 -1.703631e+01 3.172211e+01 -1.264888e+01 8.341868e+00 -1.619556e+00 3.780621e+00 -3.830366e+00 -3.687468e+00 1.388190e+00 1.076392e+01 -2.833540e+01 3.057643e+01 -2.898511e+01 5.498101e+00 -3.087187e+00 1.241225e+01 -7.736684e+00 1.375500e+00 -1.550730e+01 -8.437596e+00 3.694549e-01 -2.550155e+00 -1.016361e+01 -1.204257e+01 1.205390e+01 1.192377e+01 -1.010961e+01 2.162435e+01 -8.978900e+00 5.642140e+00 -5.277880e+00 -3.532688e-01 -7.580657e+00 6.586971e+00 1.428624e+01 2.012444e+00 7.194643e-01 1.587916e+01 7.208802e+00 -1.057547e-01 -3.598483e+00 1.274488e+00 8.340652e-01 7.055024e+00 3.699893e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
55 -3.616014e+01 1.007911e+01 1.713586e+01 2.656474e+01 5.296154e+01 -5.070339e+01 -5.406438e+01 8.567508e+00 -2.491833e+00 -7.676363e+01 5.119940e+01 -3.315641e+01 3.118357e+01 -5.310430e+01 2.084003e+01 3.708399e+01 2.696466e+01 2.153651e+01 -5.497406e+01 2.377868e+01 -1.703938e+01 -3.932641e+01 -4.266024e+01 3.974890e+01 -6.092377e-01 2.249754e+01 -1.936166e+01 6.030260e+00 3.394257e-01 -9.012147e+00 -2.303571e+01 3.974320e+00 6.816213e+00 -1.804092e+01 3.535620e+00 -3.356629e+00 5.107568e-01 -1.905399e+01 2.255026e+01 9.779755e+00 -1.660241e+01 3.247514e+01 -1.292786e+01 7.506251e+00 -1.429522e+00 3.528666e+00 -3.390166e+00 -3.903470e+00 1.861353e+00 1.051268e+01 -2.862216e+01 3.085200e+01 -2.888800e+01 5.243993e+00 -3.082354e+00 1.225048e+01 -8.176127e+00 9.481360e-01 -1.552296e+01 -8.929690e+00 7.113351e-01 -2.563729e+00 -9.475069e+00 -1.218900e+01 1.246532e+01 1.208888e+01 -1.018860e+01 2.234159e+01 -9.477102e+00 6.449576e+00 -4.520482e+00 -4.591360e-01 -7.422398e+00 7.131880e+00 1.409261e+01 2.233839e+00 5.653102e-01 1.599252e+01 7.135253e+00 -1.236753e-01 -3.148675e+00 1.267366e+00 9.245866e-01 7.103196e+00 3.477039e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
56 -3.641538e+01 1.128597e+01 1.609347e+01 2.631545e+01 5.264670e+01 -5.156993e+01 -5.074064e+01 8.669344e+00 -2.392605e+00 -7.551819e+01 5.149201e+01 -3.312908e+01 3.316262e+01 -5.290650e+01 2.196817e+01 3.642779e+01 2.604280e+01 2.144252e+01 -5.561343e+01 2.315743e+01 -1.695009e+01 -3.921099e+01 -4.299543e+01 4.008523e+01 -3.641448e-01 2.191126e+01 -1.877735e+01 5.273026e+00 8.634604e-01 -8.662393e+00 -2.426420e+01 4.104253e+00 6.514348e+00 -1.819193e+01 3.122862e+00 -4.402971e+00 -6.180256e-01 -1.951460e+01 2.280407e+01 9.933320e+00 -1.654949e+01 3.200577e+01 -1.239714e+01 8.048340e+00 -1.178371e+00 3.892438e+00 -4.003132e+00 -3.337442e+00 1.653122e+00 1.074019e+01 -2.883641e+01 3.092278e+01 -2.912414e+01 5.295337e+00 -3.184176e+00 1.271448e+01 -7.455366e+00 1.512859e+00 -1.546026e+01 -8.498134e+00 7.753494e-01 -2.753525e+00 -9.989136e+00 -1.219047e+01 1.179476e+01 1.181736e+01 -9.970636e+00 2.192511e+01 -9.027508e+00 6.237317e+00 -4.838264e+00 -3.614767e-01 -7.174237e+00 7.027488e+00 1.412774e+01 2.739844e+00 7.857789e-01 1.579947e+01 6.948664e+00 1.248193e-01 -3.940288e+00 1.354977e+00 8.643227e-01 6.874255e+00 3.637723e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
57 -3.627929e+01 1.690669e+01 1.811928e+01 2.769606e+01 5.177046e+01 -5.207905e+01 -5.139213e+01 8.340178e+00 -3.027883e+00 -7.613247e+01 5.337062e+01 -3.268685e+01 3.375610e+01 -5.391158e+01 2.093936e+01 3.740219e+01 2.636748e+01 2.135497e+01 -5.536286e+01 2.464927e+01 -1.705290e+01 -3.986883e+01 -4.347114e+01 4.068757e+01 4.009512e-01 2.292220e+01 -1.789873e+01 4.907004e+00 1.195008e+00 -9.891402e+00 -2.407713e+01 4.753858e+00 5.302988e+00 -1.812027e+01 2.813163e+00 -4.131074e+00 -6.625388e-01 -2.034393e+01 2.323498e+01 9.964596e+00 -1.626549e+01 3.244533e+01 -1.226850e+01 7.785566e+00 -1.067378e+00 3.450238e+00 -3.434258e+00 -3.679232e+00 1.157873e+00 1.040291e+01 -2.911331e+01 3.069955e+01 -2.947227e+01 5.219277e+00 -2.909227e+00 1.267337e+01 -7.883561e+00 9.897311e-01 -1.532495e+01 -8.988199e+00 1.543739e-02 -2.510064e+00 -1.014939e+01 -1.194867e+01 1.212178e+01 1.177130e+01 -1.017208e+01 2.149884e+01 -8.698169e+00 6.359032e+00 -4.857387e+00 -1.947927e-01 -8.021277e+00 7.455559e+00 1.455685e+01 2.305201e+00 6.796373e-01 1.580085e+01 6.980318e+00 6.163661e-01 -3.899982e+00 1.305533e+00 1.029239e+00 6.864956e+00 3.168892e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
58 -3.456889e+01 1.750455e+01 2.149583e+01 2.511330e+01 5.173300e+01 -5.250194e+01 -5.059896e+01 8.052358e+00 -3.157756e+00 -7.554935e+01 5.333285e+01 -3.364502e+01 3.242599e+01 -5.387347e+01 2.128737e+01 3.707169e+01 2.613426e+01 2.059742e+01 -5.577643e+01 2.417759e+01 -1.583112e+01 -3.852274e+01 -4.363160e+01 4.045745e+01 -4.364872e-01 2.272480e+01 -1.828256e+01 4.985787e+00 8.306462e-01 -8.875950e+00 -2.392372e+01 4.866616e+00 5.533911e+00 -1.770939e+01 3.280494e+00 -4.571032e+00 -8.997538e-01 -2.067036e+01 2.285017e+01 9.869975e+00 -1.678442e+01 3.263267e+01 -1.221455e+01 7.023196e+00 -8.459630e-01 3.941046e+00 -3.284436e+00 -3.575896e+00 1.147373e+00 1.002519e+01 -2.965572e+01 3.158687e+01 -2.966273e+01 5.273351e+00 -3.361823e+00 1.283039e+01 -7.702452e+00 1.652777e+00 -1.527385e+01 -8.979691e+00 1.025726e+00 -3.204600e+00 -1.031871e+01 -1.175636e+01 1.204015e+01 1.187102e+01 -9.612211e+00 2.160361e+01 -8.913358e+00 6.398852e+00 -4.853757e+00 -4.475963e-01 -7.239574e+00 7.253767e+00 1.427961e+01 2.399493e+00 9.054597e-01 1.568438e+01 7.191812e+00 4.896116e-01 -3.664517e+00 1.245650e+00 4.244435e-01 6.719555e+00 3.444786e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
59 -3.483064e+01 1.537724e+01 1.791514e+01 2.711265e+01 5.336422e+01 -5.309724e+01 -5.255960e+01 7.738974e+00 -3.421050e+00 -7.627605e+01 5.417576e+01 -3.308470e+01 3.305360e+01 -5.411292e+01 2.269391e+01 3.738670e+01 2.606145e+01 2.041258e+01 -5.503926e+01 2.358420e+01 -1.613572e+01 -3.963212e+01 -4.337644e+01 4.053136e+01 -1.190121e+00 2.206838e+01 -1.874489e+01 6.990298e+00 1.122590e+00 -9.124719e+00 -2.359662e+01 3.762140e+00 6.914729e+00 -1.802248e+01 3.201367e+00 -3.784170e+00 -8.440459e-01 -2.060164e+01 2.235331e+01 9.988382e+00 -1.662664e+01 3.260074e+01 -1.300002e+01 7.921389e+00 -5.300451e-01 3.377167e+00 -3.159012e+00 -3.412035e+00 1.356753e+00 1.055641e+01 -2.969747e+01 3.111192e+01 -2.940942e+01 4.436482e+00 -3.472947e+00 1.261181e+01 -7.775615e+00 1.928130e+00 -1.581967e+01 -8.605198e+00 4.105738e-01 -3.136166e+00 -1.013417e+01 -1.205919e+01 1.264026e+01 1.166812e+01 -9.698248e+00 2.193761e+01 -8.802024e+00 6.198151e+00 -5.208154e+00 -6.632977e-01 -7.404408e+00 7.060434e+00 1.415821e+01 2.483939e+00 1.120966e+00 1.636576e+01 7.294283e+00 7.732970e-01 -4.022407e+00 1.369335e+00 1.237948e+00 6.992856e+00 3.169763e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
60 -3.733936e+01 1.136733e+01 1.980129e+01 2.607105e+01 5.038888e+01 -5.231011e+01 -5.145690e+01 8.538005e+00 -3.624475e+00 -7.585719e+01 5.257554e+01 -3.429569e+01 3.228671e+01 -5.331638e+01 2.110829e+01 3.733682e+01 2.553207e+01 2.259874e+01 -5.495075e+01 2.427376e+01 -1.606009e+01 -3.927332e+01 -4.323957e+01 4.013128e+01 -1.662644e-01 2.243356e+01 -1.876834e+01 4.826647e+00 2.866819e-01 -8.854575e+00 -2.410221e+01 4.720833e+00 5.834396e+00 -1.712931e+01 3.510028e+00 -4.647560e+00 -1.373231e-01 -2.039134e+01 2.277203e+01 9.973822e+00 -1.656300e+01 3.217916e+01 -1.230635e+01 7.767688e+00 -1.214029e+00 4.247141e+00 -3.321342e+00 -3.934688e+00 1.351626e+00 1.079907e+01 -2.923456e+01 3.086751e+01 -2.946920e+01 5.000675e+00 -3.008376e+00 1.221013e+01 -8.061217e+00 1.446861e+00 -1.514559e+01 -8.907865e+00 1.849993e-01 -3.082692e+00 -9.827578e+00 -1.190259e+01 1.266897e+01 1.201709e+01 -9.622312e+00 2.198306e+01 -8.758165e+00 6.420264e+00 -4.554552e+00 -3.104576e-01 -7.396838e+00 7.521777e+00 1.383316e+01 2.784041e+00 8.834622e-01 1.559273e+01 7.282794e+00 1.052429e-01 -3.880608e+00 1.436549e+00 1.044568e+00 6.771563e+00 3.487756e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
61 -3.849870e+01 1.531663e+01 1.416184e+01 3.025252e+01 5.566442e+01 -5.105543e+01 -5.047050e+01 7.587343e+00 -3.805563e+00 -7.648010e+01 5.364870e+01 -3.554778e+01 3.377508e+01 -5.341856e+01 2.247296e+01 3.822125e+01 2.572513e+01 2.194368e+01 -5.557424e+01 2.425862e+01 -1.673020e+01 -4.024022e+01 -4.417182e+01 4.006878e+01 -8.541482e-01 2.146008e+01 -1.790181e+01 5.572779e+00 1.118561e+00 -8.400386e+00 -2.412581e+01 4.195132e+00 6.836662e+00 -1.771639e+01 3.447512e+00 -4.140909e+00 -1.758204e-01 -1.962380e+01 2.300428e+01 9.958238e+00 -1.602453e+01 3.220919e+01 -1.209400e+01 7.689485e+00 -1.271381e+00 3.628899e+00 -4.257007e+00 -3.652617e+00 1.460236e+00 1.093247e+01 -2.927246e+01 3.099916e+01 -2.914078e+01 4.957207e+00 -3.641435e+00 1.237913e+01 -7.717262e+00 1.321637e+00 -1.556286e+01 -8.543592e+00 5.178945e-01 -2.076309e+00 -9.866902e+00 -1.148179e+01 1.165050e+01 1.238284e+01 -1.036425e+01 2.177956e+01 -9.572786e+00 6.330036e+00 -4.639687e+00 -1.098480e+00 -8.184445e+00 6.833627e+00 1.407628e+01 2.422912e+00 4.284204e-01 1.558548e+01 6.538399e+00 -5.921579e-02 -3.752393e+00 1.612406e+00 1.661706e+00 6.673225e+00 3.375826e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
62 -3.497590e+01 1.311900e+01 1.507581e+01 2.894666e+01 5.575860e+01 -5.042317e+01 -5.114936e+01 7.097768e+00 -3.010302e+00 -7.702627e+01 5.337897e+01 -3.361721e+01 3.308050e+01 -5.334152e+01 2.237424e+01 3.814709e+01 2.602898e+01 2.176392e+01 -5.611248e+01 2.413357e+01 -1.571293e+01 -3.924134e+01 -4.400873e+01 4.062679e+01 -9.016704e-01 2.123325e+01 -1.789914e+01 6.217955e+00 1.369274e+00 -9.070137e+00 -2.329967e+01 3.860242e+00 6.608861e+00 -1.759273e+01 3.288191e+00 -3.707085e+00 -1.499947e-02 -1.973101e+01 2.292900e+01 9.672034e+00 -1.667757e+01 3.311999e+01 -1.222707e+01 7.705127e+00 -1.093280e+00 4.084620e+00 -3.554788e+00 -4.191166e+00 1.569893e+00 1.133624e+01 -2.932856e+01 3.023883e+01 -2.907075e+01 5.025147e+00 -3.884785e+00 1.253099e+01 -7.773628e+00 1.306888e+00 -1.558977e+01 -8.751781e+00 6.681712e-01 -2.642006e+00 -1.006011e+01 -1.187422e+01 1.209919e+01 1.157692e+01 -1.018406e+01 2.213661e+01 -8.912892e+00 6.433027e+00 -5.042160e+00 -5.892415e-01 -7.844951e+00 7.198087e+00 1.488276e+01 2.092622e+00 5.977506e-01 1.598973e+01 7.319952e+00 1.818421e-03 -4.110803e+00 1.630897e+00 1.039022e+00 6.989073e+00 3.794088e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
63 -3.639285e+01 1.311315e+01 1.636018e+01 2.740323e+01 5.482833e+01 -5.157397e+01 -5.077337e+01 6.964703e+00 -3.133884e+00 -7.590520e+01 5.406826e+01 -3.470040e+01 3.357545e+01 -5.353067e+01 2.181502e+01 3.761782e+01 2.494390e+01 2.142348e+01 -5.468408e+01 2.440013e+01 -1.549310e+01 -4.053531e+01 -4.364812e+01 4.050145e+01 -4.374809e-01 2.192407e+01 -1.698552e+01 5.322096e+00 1.540656e+00 -8.994948e+00 -2.333046e+01 4.313689e+00 6.154857e+00 -1.779762e+01 3.507165e+00 -3.787406e+00 1.637323e-01 -1.971976e+01 2.287318e+01 1.012513e+01 -1.659417e+01 3.269785e+01 -1.255359e+01 7.471722e+00 -6.651519e-01 3.787048e+00 -3.652291e+00 -3.889359e+00 1.886301e+00 1.046164e+01 -2.904898e+01 3.070076e+01 -2.910898e+01 4.789693e+00 -3.936506e+00 1.271636e+01 -7.747895e+00 1.913351e+00 -1.555248e+01 -8.728579e+00 8.085526e-03 -2.331534e+00 -9.915883e+00 -1.151097e+01 1.207750e+01 1.206584e+01 -9.800902e+00 2.201631e+01 -9.194244e+00 6.592011e+00 -4.554964e+00 -5.148716e-01 -7.548961e+00 7.164205e+00 1.426418e+01 1.753792e+00 4.986155e-01 1.595974e+01 6.963557e+00 -2.528771e-02 -4.198521e+00 1.438294e+00 1.217248e+00 6.832559e+00 3.074835e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
64 -3.548920e+01 1.392396e+01 1.581155e+01 3.023759e+01 5.511959e+01 -5.149456e+01 -5.094354e+01 7.242157e+00 -1.776656e+00 -7.757698e+01 5.303601e+01 -3.374932e+01 3.411362e+01 -5.403269e+01 2.229323e+01 3.760209e+01 2.552732e+01 2.201737e+01 -5.637734e+01 2.391483e+01 -1.624697e+01 -4.063314e+01 -4.371768e+01 4.069388e+01 6.193488e-02 2.227090e+01 -1.779663e+01 5.706144e+00 8.762138e-01 -9.453601e+00 -2.355534e+01 4.118135e+00 6.581283e+00 -1.811176e+01 3.117890e+00 -4.150780e+00 3.647256e-01 -2.033531e+01 2.338845e+01 9.710867e+00 -1.637960e+01 3.188776e+01 -1.272180e+01 7.992687e+00 -5.785670e-01 3.669810e+00 -3.681134e+00 -3.732437e+00 1.559846e+00 1.078661e+01 -2.869704e+01 3.079569e+01 -2.918248e+01 5.299659e+00 -3.508676e+00 1.282544e+01 -7.226054e+00 1.844265e+00 -1.588320e+01 -8.633217e+00 3.061404e-01 -2.513298e+00 -1.009821e+01 -1.215267e+01 1.231342e+01 1.213392e+01 -9.597400e+00 2.195528e+01 -8.728345e+00 6.378047e+00 -5.048083e+00 -4.025818e-01 -7.610055e+00 7.224585e+00 1.436942e+01 2.466826e+00 1.005058e+00 1.599458e+01 6.998140e+00 -1.030031e-01 -3.666937e+00 1.371002e+00 1.454117e+00 6.888851e+00 3.328286e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
65 -3.427194e+01 1.376280e+01 1.815100e+01 2.688410e+01 5.610808e+01 -5.001073e+01 -5.209294e+01 7.896728e+00 -9.293172e-01 -7.773691e+01 5.224822e+01 -3.284308e+01 3.305049e+01 -5.385397e+01 2.033197e+01 3.723545e+01 2.579477e+01 2.188529e+01 -5.613541e+01 2.427544e+01 -1.532454e+01 -4.029219e+01 -4.265057e+01 3.988151e+01 -3.592412e-01 2.113966e+01 -1.870429e+01 6.179114e+00 1.424229e+00 -9.396179e+00 -2.315312e+01 4.696700e+00 6.752489e+00 -1.814343e+01 3.310521e+00 -3.326614e+00 1.636202e-01 -1.969225e+01 2.244531e+01 9.496457e+00 -1.656120e+01 3.291695e+01 -1.229154e+01 7.169621e+00 -9.745312e-01 4.675816e+00 -3.601224e+00 -3.595677e+00 1.477682e+00 1.130550e+01 -2.939884e+01 2.980998e+01 -2.865989e+01 5.347810e+00 -4.129105e+00 1.254431e+01 -7.921019e+00 1.576159e+00 -1.531113e+01 -8.940751e+00 3.422493e-01 -2.603935e+00 -1.018300e+01 -1.223542e+01 1.171709e+01 1.197814e+01 -9.636341e+00 2.252777e+01 -8.642307e+00 6.429252e+00 -5.442296e+00 -6.136817e-01 -7.168231e+00 7.260707e+00 1.451782e+01 2.165828e+00 5.895306e-01 1.587588e+01 7.547089e+00 -1.282419e-01 -3.590083e+00 1.391781e+00 1.604553e+00 6.592757e+00 3.625461e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
66 -3.557408e+01 1.091997e+01 1.528663e+01 2.945651e+01 5.531141e+01 -5.063586e+01 -5.265391e+01 6.673541e+00 -1.532087e+00 -7.829983e+01 5.286182e+01 -3.348515e+01 3.321887e+01 -5.295045e+01 2.096190e+01 3.647185e+01 2.524142e+01 2.148399e+01 -5.592778e+01 2.356669e+01 -1.666643e+01 -4.126202e+01 -4.339220e+01 4.052749e+01 -2.609525e-01 2.133650e+01 -1.851570e+01 6.084885e+00 2.797303e-01 -9.775646e+00 -2.420204e+01 3.670799e+00 6.640046e+00 -1.831309e+01 3.225762e+00 -3.498998e+00 -1.610383e-01 -1.990899e+01 2.213715e+01 9.546640e+00 -1.672882e+01 3.241975e+01 -1.228292e+01 7.707005e+00 -1.135073e+00 3.598650e+00 -3.426228e+00 -3.748558e+00 1.889032e+00 1.161929e+01 -2.966685e+01 3.059352e+01 -2.908736e+01 4.900608e+00 -4.645341e+00 1.254664e+01 -8.016593e+00 1.691669e+00 -1.563808e+01 -8.841392e+00 8.176104e-02 -2.538645e+00 -1.039075e+01 -1.197784e+01 1.192456e+01 1.186607e+01 -9.500252e+00 2.235437e+01 -9.030186e+00 6.185919e+00 -5.248170e+00 -6.915066e-01 -7.283342e+00 7.340253e+00 1.418134e+01 2.505819e+00 6.998696e-01 1.608516e+01 7.177465e+00 1.302377e-01 -3.842116e+00 1.114609e+00 1.440745e+00 6.787965e+00 3.447193e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
67 -3.694569e+01 1.409860e+01 1.486133e+01 3.086334e+01 5.398333e+01 -5.095316e+01 -5.326061e+01 6.829018e+00 -2.957376e+00 -7.637439e+01 5.363326e+01 -3.398406e+01 3.306967e+01 -5.396478e+01 2.120793e+01 3.842064e+01 2.546013e+01 2.110853e+01 -5.585795e+01 2.421789e+01 -1.736979e+01 -4.063345e+01 -4.275508e+01 4.080586e+01 -5.453883e-01 2.131197e+01 -1.878136e+01 5.591685e+00 8.302109e-01 -9.282073e+00 -2.398899e+01 3.799308e+00 6.200824e+00 -1.815739e+01 3.085463e+00 -3.247625e+00 2.094717e-01 -2.042829e+01 2.240565e+01 9.505222e+00 -1.721377e+01 3.231572e+01 -1.239043e+01 7.979759e+00 -1.165457e+00 3.590502e+00 -3.341721e+00 -3.925170e+00 1.763199e+00 1.105526e+01 -2.891760e+01 3.056899e+01 -2.909382e+01 5.497272e+00 -3.653477e+00 1.290112e+01 -7.727861e+00 1.288799e+00 -1.584909e+01 -9.005066e+00 6.003175e-01 -2.527718e+00 -1.020166e+01 -1.195235e+01 1.270124e+01 1.241650e+01 -9.824222e+00 2.220580e+01 -8.668302e+00 6.099259e+00 -4.834137e+00 -7.706909e-01 -7.420527e+00 7.207037e+00 1.401690e+01 2.360132e+00 9.750477e-01 1.584329e+01 7.499147e+00 2.514390e-01 -4.150099e+00 1.593311e+00 1.218956e+00 7.024692e+00 2.667490e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
68 -3.621780e+01 1.172202e+01 1.542030e+01 3.079924e+01 5.321400e+01 -5.387433e+01 -5.466946e+01 7.905347e+00 -3.736456e+00 -7.746701e+01 5.441379e+01 -3.456890e+01 3.261710e+01 -5.466450e+01 2.103816e+01 3.743298e+01 2.568753e+01 2.154203e+01 -5.563992e+01 2.337419e+01 -1.690730e+01 -4.043117e+01 -4.394490e+01 4.027935e+01 -7.238699e-01 2.241247e+01 -1.916011e+01 5.489858e+00 6.885895e-01 -9.117975e+00 -2.449526e+01 4.201985e+00 6.742033e+00 -1.888149e+01 3.644666e+00 -4.113436e+00 1.041500e-01 -2.011402e+01 2.290204e+01 1.043692e+01 -1.731055e+01 3.217923e+01 -1.216676e+01 7.211621e+00 -6.898708e-01 4.377286e+00 -3.286975e+00 -4.000036e+00 1.339808e+00 1.092763e+01 -2.984352e+01 3.138524e+01 -2.947082e+01 5.356035e+00 -3.079289e+00 1.256670e+01 -7.421497e+00 2.014808e+00 -1.506070e+01 -8.527686e+00 5.378332e-01 -2.088541e+00 -9.853243e+00 -1.170791e+01 1.231252e+01 1.259606e+01 -9.992872e+00 2.265554e+01 -9.437735e+00 5.947766e+00 -4.493366e+00 -6.897471e-01 -7.139413e+00 6.904196e+00 1.389234e+01 2.723696e+00 1.700873e-01 1.583447e+01 7.320175e+00 -2.922656e-01 -4.046731e+00 1.820119e+00 1.512183e+00 6.643712e+00 3.853446e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
69 -3.444274e+01 1.306675e+01 9.779034e+00 3.093603e+01 5.941612e+01 -5.134542e+01 -5.222900e+01 7.521802e+00 -2.214780e+00 -7.859478e+01 5.209600e+01 -3.391048e+01 3.559374e+01 -5.450559e+01 2.261334e+01 3.807613e+01 2.512483e+01 2.240261e+01 -5.670402e+01 2.303523e+01 -1.618920e+01 -4.131190e+01 -4.409208e+01 4.091941e+01 -1.087979e+00 2.118427e+01 -1.776484e+01 5.330133e+00 1.292896e+00 -1.005700e+01 -2.484849e+01 3.833749e+00 6.294572e+00 -1.804203e+01 2.700744e+00 -3.971920e+00 -4.842530e-01 -1.982218e+01 2.271315e+01 9.079673e+00 -1.750383e+01 3.200726e+01 -1.201708e+01 7.897525e+00 -1.604201e+00 3.928030e+00 -4.261543e+00 -4.045008e+00 1.917352e+00 1.147077e+01 -2.877128e+01 3.030459e+01 -2.949142e+01 4.711307e+00 -3.888637e+00 1.272411e+01 -7.379536e+00 1.888216e+00 -1.610117e+01 -9.071166e+00 2.517274e-01 -2.618914e+00 -1.043642e+01 -1.172705e+01 1.201010e+01 1.177446e+01 -9.625384e+00 2.249102e+01 -9.391400e+00 6.224408e+00 -5.527036e+00 -6.151062e-01 -7.258652e+00 6.864732e+00 1.490936e+01 2.299363e+00 6.542914e-01 1.628460e+01 7.436383e+00 -5.874679e-02 -4.014970e+00 1.053308e+00 1.608826e+00 6.935840e+00 3.261877e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
70 -3.659854e+01 1.018228e+01 1.087271e+01 3.216418e+01 5.880947e+01 -4.953743e+01 -5.361594e+01 7.325859e+00 -2.277641e+00 -7.924445e+01 5.103590e+01 -3.457643e+01 3.415958e+01 -5.443605e+01 2.235459e+01 3.825424e+01 2.732460e+01 2.254083e+01 -5.719643e+01 2.392590e+01 -1.634494e+01 -4.005054e+01 -4.419803e+01 3.973863e+01 -1.350523e-01 2.201605e+01 -1.908334e+01 6.200178e+00 8.344372e-01 -1.026988e+01 -2.426883e+01 4.388202e+00 6.737586e+00 -1.829092e+01 3.812529e+00 -4.249542e+00 4.943609e-01 -1.948261e+01 2.286208e+01 9.887814e+00 -1.681043e+01 3.170617e+01 -1.132863e+01 7.702396e+00 -1.138433e+00 3.913251e+00 -3.719297e+00 -4.196214e+00 1.671855e+00 1.102408e+01 -2.941680e+01 3.027087e+01 -2.860460e+01 5.710402e+00 -3.268915e+00 1.225600e+01 -7.940819e+00 1.591790e+00 -1.531491e+01 -8.288931e+00 -2.204511e-01 -2.977362e+00 -9.629583e+00 -1.191314e+01 1.209443e+01 1.175821e+01 -1.003507e+01 2.167775e+01 -9.643688e+00 5.891167e+00 -5.474552e+00 -9.602417e-01 -7.011672e+00 7.086545e+00 1.373598e+01 2.535063e+00 8.224411e-01 1.582321e+01 6.691917e+00 -1.790569e-01 -4.318649e+00 1.257530e+00 1.474600e+00 6.968156e+00 3.191399e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
71 -3.362290e+01 9.798756e+00 1.535527e+01 2.927300e+01 5.367266e+01 -5.307016e+01 -5.236532e+01 5.909119e+00 -3.086278e+00 -7.873503e+01 5.194258e+01 -3.435113e+01 3.304519e+01 -5.245466e+01 2.234731e+01 3.739379e+01 2.593906e+01 2.110523e+01 -5.638071e+01 2.400985e+01 -1.686940e+01 -4.001596e+01 -4.400775e+01 4.018667e+01 -8.382085e-01 2.247036e+01 -1.894173e+01 6.074301e+00 1.494208e+00 -9.703872e+00 -2.390184e+01 3.636031e+00 7.239004e+00 -1.780186e+01 3.986369e+00 -3.648231e+00 1.206428e-01 -2.026564e+01 2.256733e+01 9.088590e+00 -1.735879e+01 3.273521e+01 -1.199717e+01 7.270414e+00 -7.371863e-01 3.618379e+00 -3.151610e+00 -3.912470e+00 1.161443e+00 1.095023e+01 -2.948735e+01 3.041899e+01 -2.887888e+01 5.388433e+00 -3.418157e+00 1.241600e+01 -7.658320e+00 1.412886e+00 -1.523857e+01 -8.666713e+00 6.172022e-01 -2.292308e+00 -1.009492e+01 -1.165112e+01 1.251534e+01 1.222522e+01 -9.726972e+00 2.229607e+01 -9.082835e+00 5.907935e+00 -5.554599e+00 -8.262082e-01 -7.307362e+00 6.969728e+00 1.448760e+01 2.417634e+00 1.090268e+00 1.579336e+01 7.168982e+00 1.130133e-01 -4.115650e+00 1.396763e+00 9.483612e-01 6.996855e+00 3.637809e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
72 -3.375620e+01 1.634897e+01 1.491052e+01 3.085898e+01 5.560189e+01 -5.285967e+01 -5.276639e+01 6.208253e+00 -1.549778e+00 -7.714605e+01 5.288297e+01 -3.594226e+01 3.284696e+01 -5.342581e+01 2.176038e+01 3.842233e+01 2.654006e+01 2.127289e+01 -5.641601e+01 2.458539e+01 -1.686306e+01 -3.951213e+01 -4.360112e+01 4.084805e+01 -8.140724e-02 2.196440e+01 -1.862676e+01 5.534601e+00 4.193721e-01 -9.398647e+00 -2.390518e+01 3.910794e+00 6.630407e+00 -1.778546e+01 3.720071e+00 -3.536708e+00 6.958860e-01 -1.992271e+01 2.301021e+01 8.607761e+00 -1.709320e+01 3.169200e+01 -1.210417e+01 7.487066e+00 -1.259334e+00 3.554686e+00 -3.170811e+00 -3.803348e+00 1.283454e+00 1.137306e+01 -2.963622e+01 3.073249e+01 -2.887716e+01 6.107413e+00 -3.485633e+00 1.272509e+01 -7.609726e+00 1.888019e+00 -1.569215e+01 -8.324843e+00 2.964666e-01 -2.297534e+00 -9.659202e+00 -1.197131e+01 1.257874e+01 1.224623e+01 -9.634032e+00 2.163663e+01 -9.610689e+00 6.338881e+00 -4.846380e+00 -1.400899e+00 -6.892012e+00 7.317826e+00 1.372978e+01 2.455121e+00 1.017458e+00 1.540102e+01 6.834851e+00 -5.579948e-02 -4.476179e+00 1.905785e+00 1.079137e+00 6.936888e+00 2.708966e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
73 -3.339665e+01 1.632742e+01 1.290457e+01 3.081020e+01 5.940272e+01 -5.054433e+01 -5.207501e+01 5.940871e+00 -1.516752e+00 -7.870572e+01 5.157276e+01 -3.567057e+01 3.203735e+01 -5.358452e+01 2.275288e+01 3.883021e+01 2.633034e+01 2.226902e+01 -5.763369e+01 2.378862e+01 -1.581012e+01 -4.109299e+01 -4.419341e+01 4.038056e+01 5.419188e-01 2.217005e+01 -1.744004e+01 5.871347e+00 1.550372e+00 -9.037871e+00 -2.445501e+01 4.092114e+00 7.059623e+00 -1.758614e+01 2.925605e+00 -3.776414e+00 4.561363e-01 -1.978918e+01 2.342543e+01 9.332057e+00 -1.679050e+01 3.177899e+01 -1.143473e+01 7.721604e+00 -9.537970e-01 3.207335e+00 -4.456806e+00 -3.909414e+00 1.480657e+00 1.190513e+01 -2.914047e+01 3.094684e+01 -2.898384e+01 5.535411e+00 -4.178247e+00 1.289309e+01 -7.275206e+00 1.647805e+00 -1.563605e+01 -8.497807e+00 3.288834e-01 -2.366956e+00 -9.960161e+00 -1.155771e+01 1.216353e+01 1.226234e+01 -9.950631e+00 2.196120e+01 -9.468382e+00 6.877428e+00 -4.813865e+00 -1.333551e+00 -7.375405e+00 7.134969e+00 1.460131e+01 1.933071e+00 8.753055e-01 1.563029e+01 6.624426e+00 4.608836e-02 -3.996377e+00 1.231759e+00 1.582336e+00 6.862321e+00 3.360334e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
74 -3.480774e+01 7.613462e+00 8.836776e+00 2.915720e+01 5.971274e+01 -4.768608e+01 -5.411903e+01 7.336354e+00 -2.605756e+00 -7.847659e+01 5.043155e+01 -3.453305e+01 3.356305e+01 -5.302414e+01 2.245067e+01 3.868639e+01 2.624477e+01 2.215120e+01 -5.698341e+01 2.318314e+01 -1.766596e+01 -4.064325e+01 -4.415161e+01 4.038638e+01 1.775231e-01 2.228193e+01 -1.904666e+01 5.874734e+00 7.734484e-01 -1.002600e+01 -2.365456e+01 3.549228e+00 7.603560e+00 -1.791972e+01 3.812404e+00 -3.668339e+00 3.182247e-01 -1.950372e+01 2.279913e+01 9.714585e+00 -1.724808e+01 3.162480e+01 -1.198301e+01 8.071981e+00 -1.388022e+00 3.564471e+00 -4.155142e+00 -4.256411e+00 1.216783e+00 1.160613e+01 -2.885461e+01 3.084782e+01 -2.863125e+01 5.373110e+00 -3.792778e+00 1.230927e+01 -8.302143e+00 2.117866e+00 -1.572182e+01 -8.292289e+00 -3.515422e-01 -2.556786e+00 -1.011501e+01 -1.184278e+01 1.195514e+01 1.199871e+01 -1.048878e+01 2.245568e+01 -9.732261e+00 6.371587e+00 -5.828785e+00 -8.955783e-01 -7.538575e+00 7.337209e+00 1.434628e+01 1.938931e+00 1.092898e+00 1.590708e+01 7.093385e+00 1.211335e-01 -3.388036e+00 1.180785e+00 2.001978e+00 6.830609e+00 3.566811e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
75 -3.399974e+01 1.437675e+01 8.954483e+00 3.077891e+01 6.267782e+01 -4.782436e+01 -5.214333e+01 7.922789e+00 -1.174304e+00 -7.835607e+01 4.964217e+01 -3.423970e+01 3.264422e+01 -5.322843e+01 2.415025e+01 3.995819e+01 2.695851e+01 2.282783e+01 -5.794111e+01 2.381000e+01 -1.621562e+01 -4.081797e+01 -4.484225e+01 4.162157e+01 -1.930222e-01 2.228171e+01 -1.809608e+01 4.758890e+00 1.847153e-01 -9.238090e+00 -2.468956e+01 3.987922e+00 6.549796e+00 -1.732761e+01 3.601038e+00 -4.486139e+00 -3.802261e-01 -1.890805e+01 2.348306e+01 9.281533e+00 -1.783060e+01 3.202122e+01 -1.253504e+01 7.680223e+00 -1.121030e+00 3.964076e+00 -4.402790e+00 -3.982440e+00 1.689080e+00 1.109388e+01 -2.921721e+01 3.068448e+01 -2.966183e+01 5.907107e+00 -3.397381e+00 1.221276e+01 -7.161448e+00 1.276954e+00 -1.590476e+01 -8.564671e+00 -2.549421e-01 -2.979655e+00 -1.003060e+01 -1.139334e+01 1.184726e+01 1.189271e+01 -1.029550e+01 2.249426e+01 -9.749893e+00 7.094775e+00 -5.510092e+00 -1.210763e+00 -6.502560e+00 6.853412e+00 1.412058e+01 2.425926e+00 1.013366e+00 1.592041e+01 7.092231e+00 -2.722734e-02 -3.386287e+00 1.684211e+00 1.814369e+00 7.193551e+00 3.948657e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
76 -3.462552e+01 1.039927e+01 9.648687e+00 2.912646e+01 6.025299e+01 -4.962841e+01 -5.309964e+01 8.454968e+00 -1.198860e+00 -7.793012e+01 4.951474e+01 -3.398927e+01 3.203260e+01 -5.261832e+01 2.335645e+01 3.948316e+01 2.682281e+01 2.196258e+01 -5.807378e+01 2.323630e+01 -1.618848e+01 -4.033905e+01 -4.422334e+01 4.127947e+01 -4.092935e-01 2.338890e+01 -1.856428e+01 5.601201e+00 4.833494e-01 -9.543811e+00 -2.368070e+01 3.289399e+00 7.314826e+00 -1.781760e+01 3.506821e+00 -4.545375e+00 -4.168923e-01 -1.905753e+01 2.375970e+01 9.589268e+00 -1.756341e+01 3.155224e+01 -1.272533e+01 7.941470e+00 -1.388410e+00 3.691208e+00 -3.703199e+00 -4.107375e+00 2.084827e+00 1.101796e+01 -2.919176e+01 3.075853e+01 -2.874000e+01 4.759880e+00 -3.512015e+00 1.232840e+01 -7.739435e+00 1.062866e+00 -1.573298e+01 -8.590651e+00 -4.394357e-01 -2.451383e+00 -9.590705e+00 -1.172323e+01 1.226227e+01 1.221234e+01 -1.009712e+01 2.218508e+01 -9.353201e+00 7.007782e+00 -5.188495e+00 -5.839549e-01 -6.850539e+00 7.498605e+00 1.411767e+01 2.683872e+00 7.024468e-01 1.565336e+01 6.967007e+00 -1.674254e-01 -3.793730e+00 1.097079e+00 1.613924e+00 7.100220e+00 4.155299e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
77 -3.616316e+01 1.066014e+01 1.219926e+01 2.920632e+01 5.773400e+01 -5.179219e+01 -5.234869e+01 9.465222e+00 -1.928646e+00 -7.667676e+01 5.105128e+01 -3.573406e+01 3.314704e+01 -5.258095e+01 2.314774e+01 3.916241e+01 2.609587e+01 2.213000e+01 -5.705934e+01 2.426561e+01 -1.667377e+01 -4.101069e+01 -4.377942e+01 4.071311e+01 -6.741118e-01 2.246778e+01 -1.919712e+01 5.193004e+00 1.669241e-02 -9.359575e+00 -2.379321e+01 3.700762e+00 7.526207e+00 -1.813290e+01 3.804682e+00 -3.710029e+00 -3.179247e-01 -1.995894e+01 2.326861e+01 9.721675e+00 -1.747607e+01 3.283427e+01 -1.259980e+01 7.814516e+00 -1.279453e+00 3.761072e+00 -3.950998e+00 -3.965980e+00 1.572365e+00 1.100944e+01 -2.958908e+01 3.061653e+01 -2.880517e+01 5.213770e+00 -3.922376e+00 1.222789e+01 -8.286012e+00 1.619878e+00 -1.567848e+01 -9.268777e+00 6.412673e-01 -3.034178e+00 -1.020933e+01 -1.210789e+01 1.210315e+01 1.241759e+01 -9.619013e+00 2.231040e+01 -9.261541e+00 6.242926e+00 -5.652964e+00 -9.381286e-01 -7.024990e+00 7.088306e+00 1.395772e+01 2.695464e+00 1.054385e+00 1.581743e+01 7.628644e+00 -6.001499e-02 -3.616026e+00 1.298096e+00 1.260926e+00 7.368673e+00 3.950207e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
78 -3.575187e+01 8.845399e+00 1.239239e+01 2.799354e+01 5.649796e+01 -5.157303e+01 -5.383008e+01 9.103081e+00 -2.424286e+00 -7.769991e+01 4.954066e+01 -3.447246e+01 3.366313e+01 -5.322530e+01 2.182471e+01 3.849567e+01 2.642126e+01 2.174079e+01 -5.713200e+01 2.422109e+01 -1.762656e+01 -4.053924e+01 -4.374010e+01 4.063804e+01 -6.648150e-01 2.274364e+01 -1.913734e+01 5.519707e+00 4.398746e-01 -9.606772e+00 -2.420633e+01 3.428950e+00 6.513429e+00 -1.798804e+01 3.631264e+00 -4.435913e+00 -3.112562e-01 -2.037091e+01 2.326364e+01 9.719392e+00 -1.711421e+01 3.191332e+01 -1.191400e+01 8.126231e+00 -1.254405e+00 3.777599e+00 -3.782914e+00 -4.147394e+00 1.573778e+00 1.154819e+01 -2.935826e+01 3.071104e+01 -2.897329e+01 5.682611e+00 -3.492656e+00 1.278277e+01 -8.028940e+00 1.364524e+00 -1.596319e+01 -8.541493e+00 2.841965e-01 -2.735657e+00 -1.001293e+01 -1.207431e+01 1.177229e+01 1.244719e+01 -9.826078e+00 2.202488e+01 -8.943573e+00 6.510366e+00 -5.293291e+00 -7.305792e-01 -7.150038e+00 7.339068e+00 1.412051e+01 2.535236e+00 9.740985e-01 1.563035e+01 7.224516e+00 2.500614e-01 -3.967086e+00 1.627213e+00 9.149571e-01 7.222258e+00 3.558954e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
79 -3.561769e+01 9.168682e+00 1.617123e+01 2.620593e+01 5.568069e+01 -5.261886e+01 -5.270157e+01 8.876152e+00 -2.140481e+00 -7.722975e+01 5.209304e+01 -3.455874e+01 3.359750e+01 -5.358286e+01 2.229232e+01 3.750315e+01 2.596945e+01 2.192691e+01 -5.703335e+01 2.390351e+01 -1.653855e+01 -4.079970e+01 -4.395603e+01 4.078647e+01 4.536495e-02 2.248019e+01 -1.904457e+01 5.584816e+00 -1.848544e-01 -9.206576e+00 -2.352917e+01 3.853914e+00 6.958216e+00 -1.839933e+01 4.248343e+00 -4.346101e+00 -3.808306e-01 -2.009230e+01 2.325884e+01 1.020351e+01 -1.705972e+01 3.234394e+01 -1.244238e+01 7.779347e+00 -1.073683e+00 3.976729e+00 -3.436959e+00 -3.994934e+00 1.660117e+00 1.084976e+01 -2.953025e+01 3.093844e+01 -2.909624e+01 5.114725e+00 -3.752716e+00 1.265847e+01 -7.656386e+00 1.734018e+00 -1.569874e+01 -8.857076e+00 2.967156e-01 -3.332618e+00 -1.040253e+01 -1.217050e+01 1.241776e+01 1.273522e+01 -9.995358e+00 2.210122e+01 -8.726061e+00 6.374373e+00 -5.068919e+00 -6.642759e-01 -7.408627e+00 7.881811e+00 1.377944e+01 2.639994e+00 1.144985e+00 1.578742e+01 7.425149e+00 6.719337e-01 -3.466246e+00 1.364337e+00 1.209807e+00 7.029193e+00 3.657164e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
80 -3.306940e+01 7.161449e+00 1.438626e+01 2.658107e+01 5.632808e+01 -5.263622e+01 -5.511444e+01 8.751634e+00 -3.041531e+00 -7.776760e+01 5.252766e+01 -3.504675e+01 3.237502e+01 -5.355122e+01 2.203638e+01 3.779297e+01 2.628229e+01 2.108684e+01 -5.616514e+01 2.511025e+01 -1.719285e+01 -3.991875e+01 -4.356777e+01 4.087482e+01 -6.692293e-01 2.275248e+01 -1.963923e+01 5.980721e+00 6.706526e-01 -9.364945e+00 -2.353201e+01 4.150300e+00 6.867505e+00 -1.858519e+01 4.034391e+00 -3.741583e+00 -1.926368e-01 -1.968907e+01 2.216557e+01 9.350503e+00 -1.695901e+01 3.228666e+01 -1.214885e+01 7.557922e+00 -8.777847e-01 3.597497e+00 -3.362209e+00 -4.018567e+00 1.769852e+00 1.171624e+01 -2.984380e+01 3.091315e+01 -2.918926e+01 5.687385e+00 -3.520895e+00 1.271440e+01 -7.860661e+00 1.882002e+00 -1.594515e+01 -8.573664e+00 3.368634e-01 -2.763292e+00 -1.015469e+01 -1.192264e+01 1.237185e+01 1.231266e+01 -1.003814e+01 2.185784e+01 -9.297591e+00 6.204915e+00 -5.131169e+00 -4.067735e-01 -7.564963e+00 7.327571e+00 1.444146e+01 2.240653e+00 1.061044e+00 1.589331e+01 7.292609e+00 1.420646e-01 -3.792708e+00 1.594475e+00 1.268092e+00 7.030791e+00 3.338739e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
81 -3.196353e+01 5.651664e+00 1.308700e+01 2.892978e+01 5.727770e+01 -4.960394e+01 -5.528582e+01 7.450544e+00 -2.405148e+00 -8.034950e+01 5.013355e+01 -3.396484e+01 3.306077e+01 -5.254205e+01 2.219652e+01 3.740427e+01 2.605666e+01 2.132564e+01 -5.712794e+01 2.455954e+01 -1.724295e+01 -4.140889e+01 -4.299146e+01 4.060346e+01 -2.062467e-01 2.189583e+01 -1.977547e+01 6.490440e+00 -1.390524e-01 -9.751401e+00 -2.323969e+01 2.805229e+00 7.780504e+00 -1.902400e+01 3.561661e+00 -3.468936e+00 -1.647923e-01 -1.976841e+01 2.287600e+01 9.817864e+00 -1.740433e+01 3.215326e+01 -1.311700e+01 8.310231e+00 -9.343392e-01 4.453494e+00 -2.802724e+00 -3.942803e+00 1.588371e+00 1.133133e+01 -2.984495e+01 3.057348e+01 -2.899690e+01 5.435273e+00 -4.397005e+00 1.296244e+01 -8.129078e+00 1.665096e+00 -1.511100e+01 -8.741826e+00 5.456142e-01 -2.887602e+00 -1.041793e+01 -1.235837e+01 1.303702e+01 1.218492e+01 -9.700797e+00 2.261756e+01 -9.040481e+00 5.974648e+00 -5.895501e+00 -4.312571e-01 -7.339879e+00 7.370000e+00 1.407340e+01 2.722737e+00 1.009138e+00 1.580692e+01 7.169418e+00 1.259161e-01 -3.459853e+00 1.474223e+00 1.437529e+00 6.999310e+00 3.888859e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
82 -3.364585e+01 1.345347e+01 2.171616e+01 2.680868e+01 5.240329e+01 -5.486428e+01 -5.357664e+01 8.879335e+00 -2.548784e+00 -7.788060e+01 5.522941e+01 -3.443752e+01 3.271937e+01 -5.333249e+01 2.120580e+01 3.674908e+01 2.555229e+01 2.103669e+01 -5.576733e+01 2.457669e+01 -1.597835e+01 -4.062976e+01 -4.389293e+01 4.036774e+01 -7.113924e-01 2.195388e+01 -1.931889e+01 6.718837e+00 6.475967e-01 -9.224430e+00 -2.384370e+01 4.289236e+00 7.208945e+00 -1.896255e+01 3.888744e+00 -3.153638e+00 2.890521e-01 -2.065399e+01 2.316894e+01 9.971919e+00 -1.687270e+01 3.336975e+01 -1.304080e+01 7.564590e+00 -9.124629e-01 4.021571e+00 -3.186375e+00 -4.300809e+00 1.715131e+00 1.109116e+01 -3.004946e+01 3.144780e+01 -2.913390e+01 4.676140e+00 -4.000199e+00 1.280243e+01 -7.881560e+00 1.676131e+00 -1.563972e+01 -9.003805e+00 9.650851e-01 -3.314110e+00 -1.026032e+01 -1.232002e+01 1.233984e+01 1.193114e+01 -9.621408e+00 2.250146e+01 -8.627494e+00 6.276109e+00 -4.978812e+00 -1.211108e+00 -7.736146e+00 7.135337e+00 1.461629e+01 2.361696e+00 1.082724e+00 1.619230e+01 7.454403e+00 3.179749e-01 -3.834217e+00 1.173870e+00 1.773473e+00 6.642296e+00 3.262612e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
83 -3.416721e+01 1.099462e+01 1.525217e+01 2.597813e+01 5.576265e+01 -5.220362e+01 -5.331015e+01 8.356549e+00 -2.449130e+00 -7.767606e+01 5.173142e+01 -3.453418e+01 3.373987e+01 -5.356310e+01 2.254836e+01 3.706106e+01 2.547979e+01 2.107930e+01 -5.667513e+01 2.421192e+01 -1.607693e+01 -4.048300e+01 -4.320328e+01 4.087670e+01 -7.104750e-01 2.153967e+01 -1.908601e+01 6.703680e+00 7.382428e-01 -9.014014e+00 -2.332836e+01 3.990115e+00 6.845263e+00 -1.940850e+01 3.366979e+00 -2.898595e+00 -5.598213e-02 -1.983134e+01 2.287935e+01 9.470983e+00 -1.739960e+01 3.309335e+01 -1.262310e+01 7.852270e+00 -6.114599e-01 3.654357e+00 -3.684457e+00 -3.337835e+00 1.490442e+00 1.070921e+01 -2.994482e+01 3.070687e+01 -2.898456e+01 5.266491e+00 -3.824169e+00 1.310803e+01 -8.129066e+00 1.575013e+00 -1.586352e+01 -9.300903e+00 9.006192e-01 -3.770597e+00 -1.070727e+01 -1.158935e+01 1.254989e+01 1.151283e+01 -9.442675e+00 2.226371e+01 -8.275865e+00 6.226382e+00 -5.766617e+00 -8.758283e-01 -7.438753e+00 7.422704e+00 1.446842e+01 2.719576e+00 1.520746e+00 1.570705e+01 7.900157e+00 2.278348e-01 -3.667009e+00 1.540127e+00 1.322315e+00 6.800294e+00 3.456187e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
84 -3.416007e+01 1.825811e+01 1.522500e+01 2.744169e+01 5.764997e+01 -5.303304e+01 -5.328502e+01 7.673375e+00 -9.364757e-01 -7.710252e+01 5.349220e+01 -3.618827e+01 3.258221e+01 -5.379149e+01 2.132703e+01 3.869935e+01 2.510625e+01 2.106010e+01 -5.673305e+01 2.543897e+01 -1.558088e+01 -4.001342e+01 -4.447275e+01 4.052606e+01 -2.592465e-01 2.189358e+01 -1.825970e+01 5.986979e+00 1.319805e+00 -8.508795e+00 -2.395693e+01 4.654434e+00 6.948204e+00 -1.863632e+01 3.914577e+00 -3.614854e+00 -7.111655e-02 -1.995154e+01 2.355297e+01 9.298201e+00 -1.660346e+01 3.263232e+01 -1.215385e+01 7.370768e+00 -8.423995e-01 3.270042e+00 -4.515398e+00 -4.286242e+00 1.493639e+00 1.168770e+01 -2.968157e+01 3.108923e+01 -2.926543e+01 5.663075e+00 -4.341410e+00 1.319205e+01 -7.874445e+00 1.131463e+00 -1.609302e+01 -8.847783e+00 8.482225e-01 -2.629137e+00 -1.050188e+01 -1.163351e+01 1.214426e+01 1.187318e+01 -1.005917e+01 2.181032e+01 -8.826328e+00 7.085080e+00 -4.886021e+00 -1.022703e+00 -7.773188e+00 7.075293e+00 1.502982e+01 2.087162e+00 9.566396e-01 1.574710e+01 7.405021e+00 4.957847e-01 -4.109550e+00 1.826850e+00 1.445848e+00 6.595300e+00 3.100211e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
85 -3.432106e+01 9.817589e+00 1.418212e+01 2.808301e+01 5.587727e+01 -5.199997e+01 -5.379081e+01 9.297598e+00 -1.267202e+00 -7.811662e+01 5.146465e+01 -3.277295e+01 3.264157e+01 -5.245763e+01 2.177881e+01 3.832980e+01 2.574051e+01 2.213985e+01 -5.865974e+01 2.508771e+01 -1.802633e+01 -4.033609e+01 -4.359628e+01 4.059799e+01 -3.986422e-01 2.157332e+01 -1.970877e+01 6.544550e+00 5.140922e-01 -8.638202e+00 -2.407838e+01 3.088281e+00 7.478642e+00 -1.912961e+01 3.653111e+00 -3.658966e+00 1.931563e-01 -1.930564e+01 2.360257e+01 9.293481e+00 -1.777125e+01 3.248489e+01 -1.286844e+01 7.945183e+00 -1.264418e+00 3.936951e+00 -3.468551e+00 -4.064528e+00 2.550251e+00 1.152577e+01 -2.970367e+01 3.031964e+01 -2.867169e+01 5.234492e+00 -3.529637e+00 1.321758e+01 -7.674267e+00 1.240190e+00 -1.653655e+01 -9.024386e+00 5.605683e-01 -3.035297e+00 -9.682777e+00 -1.228040e+01 1.258480e+01 1.200373e+01 -9.907643e+00 2.223000e+01 -9.119978e+00 6.363188e+00 -5.395018e+00 -6.842931e-01 -7.204648e+00 7.234716e+00 1.498145e+01 2.625196e+00 1.385584e+00 1.606470e+01 7.306792e+00 2.267986e-01 -4.057635e+00 1.874723e+00 1.174225e+00 7.058830e+00 3.599669e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
86 -3.355113e+01 1.342938e+01 1.534130e+01 2.683746e+01 5.721402e+01 -5.209119e+01 -5.362017e+01 7.906074e+00 -8.384492e-01 -7.870776e+01 5.174040e+01 -3.518924e+01 3.248408e+01 -5.303694e+01 2.073284e+01 3.869814e+01 2.679200e+01 2.152364e+01 -5.730461e+01 2.565449e+01 -1.622726e+01 -4.074791e+01 -4.346142e+01 4.024284e+01 2.093161e-01 2.092305e+01 -1.870074e+01 6.341353e+00 1.128184e+00 -8.479035e+00 -2.344404e+01 4.103890e+00 7.469162e+00 -1.890296e+01 3.900135e+00 -3.548664e+00 -1.818625e-01 -1.979616e+01 2.276106e+01 9.629595e+00 -1.703495e+01 3.305857e+01 -1.278830e+01 7.443211e+00 -7.401032e-01 3.909326e+00 -4.199859e+00 -3.762320e+00 1.755759e+00 1.106764e+01 -3.009810e+01 3.068959e+01 -2.870800e+01 5.537492e+00 -4.536410e+00 1.335007e+01 -7.734473e+00 1.231372e+00 -1.637602e+01 -8.881630e+00 9.969072e-01 -2.845019e+00 -1.044482e+01 -1.199773e+01 1.233991e+01 1.202484e+01 -9.847669e+00 2.204614e+01 -8.914807e+00 6.741806e+00 -5.483434e+00 -8.668963e-01 -7.913509e+00 6.815590e+00 1.476718e+01 2.201502e+00 1.135301e+00 1.601948e+01 7.169831e+00 1.095001e-01 -3.939583e+00 1.346986e+00 9.682784e-01 6.835288e+00 3.351598e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
87 -3.243881e+01 1.472337e+01 2.058090e+01 2.511851e+01 5.432277e+01 -5.357846e+01 -5.196081e+01 7.882128e+00 -1.237052e+00 -7.728898e+01 5.287165e+01 -3.584801e+01 3.086778e+01 -5.142446e+01 2.067064e+01 3.742588e+01 2.646806e+01 2.144225e+01 -5.724649e+01 2.697683e+01 -1.615943e+01 -4.062920e+01 -4.344619e+01 4.017839e+01 -1.807651e-01 2.152549e+01 -1.891528e+01 6.379672e+00 8.127429e-01 -8.952146e+00 -2.307405e+01 4.537289e+00 6.923973e+00 -1.900148e+01 3.361915e+00 -3.071987e+00 6.879213e-01 -2.001699e+01 2.329588e+01 9.585948e+00 -1.673799e+01 3.359277e+01 -1.293567e+01 7.048213e+00 -7.662978e-01 3.332445e+00 -3.762303e+00 -4.030265e+00 1.891549e+00 1.173717e+01 -2.986445e+01 3.116283e+01 -2.869234e+01 5.066697e+00 -4.362964e+00 1.339509e+01 -8.202648e+00 1.582151e+00 -1.548113e+01 -9.279033e+00 1.443195e+00 -3.126079e+00 -1.021059e+01 -1.268857e+01 1.207415e+01 1.172984e+01 -9.798752e+00 2.231424e+01 -8.442126e+00 6.669082e+00 -5.346971e+00 -6.954255e-01 -7.575957e+00 7.706851e+00 1.480226e+01 2.074322e+00 1.691500e+00 1.589188e+01 7.279060e+00 2.595825e-01 -3.786738e+00 1.593399e+00 1.514385e+00 6.871541e+00 3.195194e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
88 -3.262583e+01 8.486070e+00 1.567244e+01 2.563801e+01 5.391003e+01 -5.356627e+01 -5.386757e+01 8.607788e+00 -2.319849e+00 -7.857182e+01 5.303761e+01 -3.585566e+01 3.219270e+01 -5.160130e+01 2.237699e+01 3.748863e+01 2.487926e+01 2.230526e+01 -5.804752e+01 2.470447e+01 -1.710896e+01 -4.066199e+01 -4.438724e+01 4.107861e+01 -3.349228e-02 2.254466e+01 -1.968157e+01 6.064971e+00 6.833873e-01 -8.613948e+00 -2.397935e+01 3.615409e+00 6.933342e+00 -1.821344e+01 2.909963e+00 -3.544237e+00 9.320267e-01 -2.004672e+01 2.388934e+01 9.545617e+00 -1.748878e+01 3.278584e+01 -1.185468e+01 7.928869e+00 -8.907050e-01 3.870188e+00 -3.920315e+00 -4.251479e+00 1.338004e+00 1.143171e+01 -2.926947e+01 3.114317e+01 -2.882534e+01 5.487317e+00 -3.855877e+00 1.363511e+01 -8.166280e+00 1.800129e+00 -1.606732e+01 -8.874608e+00 7.312025e-01 -3.343704e+00 -1.011712e+01 -1.158283e+01 1.259542e+01 1.172359e+01 -9.849299e+00 2.219922e+01 -8.897969e+00 6.529412e+00 -5.276925e+00 -4.612701e-01 -7.217956e+00 8.037628e+00 1.533837e+01 2.610216e+00 1.438105e+00 1.630906e+01 7.798764e+00 1.476084e-01 -4.079813e+00 1.821670e+00 8.823712e-01 7.289911e+00 3.260295e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
89 -3.458687e+01 1.141010e+01 9.471387e+00 2.282728e+01 6.136468e+01 -5.524155e+01 -5.578046e+01 1.006346e+01 1.549477e+00 -7.552687e+01 4.966442e+01 -3.508839e+01 3.128477e+01 -4.791448e+01 2.326991e+01 3.292372e+01 2.184816e+01 2.686954e+01 -6.071427e+01 2.658524e+01 -1.790112e+01 -4.122943e+01 -4.444154e+01 4.060691e+01 -4.124137e+00 2.370317e+01 -2.124579e+01 2.312212e+00 -2.791034e+00 -9.003209e+00 -2.325552e+01 2.115215e+00 1.191604e+01 -1.954377e+01 7.800809e+00 -2.725004e+00 4.301813e+00 -2.202054e+01 2.787752e+01 9.705712e+00 -1.767109e+01 3.493015e+01 -1.337905e+01 1.279396e+01 -9.949958e-01 2.437929e+00 -3.225729e+00 -7.530555e+00 1.932797e+00 1.240075e+01 -2.984114e+01 2.935776e+01 -2.635322e+01 8.786142e+00 -3.267289e+00 1.300390e+01 -9.506560e+00 3.100337e+00 -1.555393e+01 -7.827077e+00 6.825343e-01 -6.598710e+00 -9.828710e+00 -1.553878e+01 1.161026e+01 1.494185e+01 -1.143170e+01 1.945432e+01 -8.385834e+00 5.188818e+00 -2.977792e+00 -8.507442e-01 -6.144629e+00 9.479977e+00 1.450530e+01 1.487957e+00 2.552940e+00 1.663776e+01 6.396646e+00 9.690035e-01 -5.465928e+00 1.073986e+00 1.733717e-01 9.718321e+00 4.950992e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
90 -3.455863e+01 1.112549e+01 6.338119e+00 2.424000e+01 6.197080e+01 -5.597056e+01 -5.652710e+01 8.935753e+00 -3.974122e-01 -7.572984e+01 4.960341e+01 -3.794790e+01 3.116058e+01 -4.829097e+01 2.428315e+01 3.364504e+01 2.193655e+01 2.706053e+01 -5.981699e+01 2.643080e+01 -1.758513e+01 -4.083801e+01 -4.478740e+01 4.175506e+01 -4.981949e+00 2.472706e+01 -2.111948e+01 9.138073e-01 -3.869784e+00 -8.411769e+00 -2.368457e+01 2.383609e+00 1.211458e+01 -1.969002e+01 8.551923e+00 -2.620061e+00 4.206238e+00 -2.247932e+01 2.776219e+01 9.094337e+00 -1.808948e+01 3.486639e+01 -1.391522e+01 1.313171e+01 -8.415840e-01 2.245290e+00 -3.393899e+00 -7.510180e+00 1.273816e+00 1.185020e+01 -2.961839e+01 3.007697e+01 -2.691297e+01 8.808401e+00 -3.170660e+00 1.258443e+01 -9.795175e+00 3.312220e+00 -1.512132e+01 -7.759581e+00 3.584454e-01 -6.370087e+00 -9.367918e+00 -1.499817e+01 1.224031e+01 1.572268e+01 -1.099125e+01 1.958606e+01 -8.906532e+00 5.517177e+00 -2.825850e+00 -9.382022e-01 -5.843083e+00 8.684943e+00 1.374716e+01 2.175896e+00 2.293920e+00 1.633320e+01 6.164766e+00 5.785632e-01 -5.085391e+00 1.155856e+00 3.281781e-02 9.652866e+00 5.104017e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
91 -3.227477e+01 6.107436e+00 1.517388e+01 2.681729e+01 5.440255e+01 -5.349396e+01 -5.565345e+01 9.940730e+00 -2.392659e+00 -7.996048e+01 5.088966e+01 -3.400276e+01 3.212146e+01 -5.220263e+01 2.324884e+01 3.785252e+01 2.611433e+01 2.321948e+01 -5.881398e+01 2.471668e+01 -1.821616e+01 -4.037166e+01 -4.401855e+01 4.118164e+01 -1.013940e+00 2.251353e+01 -2.063523e+01 5.910740e+00 -1.466596e-01 -8.980453e+00 -2.389896e+01 3.302636e+00 7.295655e+00 -1.878083e+01 3.670807e+00 -4.400440e+00 5.196131e-01 -2.027922e+01 2.313568e+01 9.882490e+00 -1.800646e+01 3.278202e+01 -1.262547e+01 8.283779e+00 -9.004624e-01 4.042835e+00 -3.283575e+00 -3.706405e+00 1.720855e+00 1.148347e+01 -2.907907e+01 3.148207e+01 -2.955142e+01 5.549237e+00 -3.990424e+00 1.329730e+01 -8.062548e+00 2.148771e+00 -1.649605e+01 -8.944727e+00 7.196151e-02 -2.950250e+00 -9.818396e+00 -1.203048e+01 1.301474e+01 1.299529e+01 -9.699722e+00 2.271034e+01 -9.164867e+00 6.409211e+00 -5.767904e+00 -4.403521e-01 -7.322400e+00 7.744058e+00 1.486408e+01 2.882416e+00 1.325303e+00 1.632303e+01 7.406284e+00 1.619135e-01 -3.347636e+00 1.498543e+00 8.879919e-01 7.666261e+00 3.847785e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
92 -3.208922e+01 1.819769e+01 1.461352e+01 2.321304e+01 5.943051e+01 -5.839698e+01 -5.328789e+01 9.834491e+00 1.788571e+00 -7.624912e+01 5.048245e+01 -3.604477e+01 3.131686e+01 -4.825439e+01 2.285142e+01 3.496693e+01 2.208807e+01 2.580683e+01 -6.046103e+01 2.835647e+01 -1.674522e+01 -3.998446e+01 -4.453735e+01 4.144457e+01 -4.362131e+00 2.420406e+01 -2.098747e+01 1.225939e+00 -2.975153e+00 -8.581976e+00 -2.367582e+01 3.163916e+00 1.142857e+01 -1.988220e+01 8.464231e+00 -2.519915e+00 4.549064e+00 -2.269267e+01 2.729200e+01 9.496726e+00 -1.732735e+01 3.499187e+01 -1.432349e+01 1.272491e+01 -5.650291e-01 2.524764e+00 -3.258292e+00 -7.525946e+00 1.701329e+00 1.219896e+01 -2.945219e+01 2.945224e+01 -2.653388e+01 8.573745e+00 -4.078512e+00 1.268682e+01 -9.876691e+00 2.981607e+00 -1.536269e+01 -7.837655e+00 3.446798e-01 -6.159211e+00 -9.554554e+00 -1.527451e+01 1.183406e+01 1.520447e+01 -1.084135e+01 1.972515e+01 -8.395598e+00 5.595650e+00 -2.939064e+00 -5.055636e-01 -6.268698e+00 8.433502e+00 1.453813e+01 1.692543e+00 2.316605e+00 1.679960e+01 6.470874e+00 6.459698e-01 -5.320335e+00 1.209093e+00 -4.172874e-01 9.026684e+00 4.894025e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
93 -3.288017e+01 1.681899e+01 1.478098e+01 2.244939e+01 5.849760e+01 -5.755706e+01 -5.658246e+01 9.602988e+00 9.250503e-01 -7.520699e+01 5.113960e+01 -3.695411e+01 3.022069e+01 -4.859932e+01 2.305749e+01 3.377161e+01 2.239361e+01 2.510875e+01 -5.908609e+01 2.795788e+01 -1.805431e+01 -4.077944e+01 -4.416609e+01 4.151911e+01 -4.860869e+00 2.380574e+01 -2.147796e+01 2.331287e+00 -3.133145e+00 -7.953149e+00 -2.373262e+01 2.696247e+00 1.151524e+01 -1.980420e+01 7.999430e+00 -1.758875e+00 4.650114e+00 -2.244931e+01 2.709751e+01 9.651520e+00 -1.772128e+01 3.526850e+01 -1.420706e+01 1.287310e+01 -6.448045e-01 2.304451e+00 -2.803903e+00 -6.882280e+00 1.563991e+00 1.175506e+01 -2.996249e+01 2.967510e+01 -2.643392e+01 8.965250e+00 -3.320747e+00 1.312844e+01 -9.664152e+00 3.436622e+00 -1.505316e+01 -8.075808e+00 7.604603e-01 -6.330256e+00 -9.724789e+00 -1.518439e+01 1.183665e+01 1.513595e+01 -1.050525e+01 1.973320e+01 -8.589984e+00 5.347915e+00 -2.193819e+00 -9.949322e-01 -5.914144e+00 8.602212e+00 1.382884e+01 1.943673e+00 2.453916e+00 1.646882e+01 6.363589e+00 9.881846e-01 -5.652704e+00 6.362795e-01 -7.307455e-02 9.566415e+00 4.457617e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
94 -3.207249e+01 8.936259e+00 2.347948e+01 2.382825e+01 4.920915e+01 -5.650150e+01 -5.588152e+01 1.042046e+01 -3.035006e+00 -7.826652e+01 5.323811e+01 -3.537163e+01 3.239067e+01 -5.243844e+01 2.132014e+01 3.614042e+01 2.614918e+01 2.073617e+01 -5.647494e+01 2.600578e+01 -1.832961e+01 -4.016173e+01 -4.266946e+01 4.097884e+01 -7.372303e-01 2.252471e+01 -2.064131e+01 6.221163e+00 4.023144e-01 -8.673740e+00 -2.326860e+01 4.037694e+00 7.270253e+00 -2.024818e+01 3.961297e+00 -3.073304e+00 6.435407e-01 -1.999695e+01 2.285266e+01 1.039890e+01 -1.692255e+01 3.340251e+01 -1.329231e+01 7.322063e+00 -2.793574e-01 3.584364e+00 -2.053352e+00 -3.352556e+00 2.261537e+00 1.087779e+01 -2.956105e+01 3.187746e+01 -2.947538e+01 5.720015e+00 -4.067702e+00 1.315662e+01 -8.724976e+00 1.717435e+00 -1.549679e+01 -9.393854e+00 8.729382e-01 -3.159871e+00 -1.062487e+01 -1.188206e+01 1.305370e+01 1.303276e+01 -9.464436e+00 2.285684e+01 -8.707848e+00 6.346117e+00 -4.609356e+00 -1.197362e-02 -7.664161e+00 7.280761e+00 1.473933e+01 2.536584e+00 1.004658e+00 1.619949e+01 7.809257e+00 3.595483e-01 -4.026152e+00 1.457697e+00 5.373525e-01 7.312720e+00 3.457362e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
95 -3.198116e+01 1.032950e+01 1.185116e+01 2.718305e+01 5.787057e+01 -5.151242e+01 -5.572245e+01 9.681993e+00 -1.198966e+00 -7.817065e+01 5.149581e+01 -3.432575e+01 3.101090e+01 -5.299310e+01 2.089036e+01 3.821362e+01 2.626322e+01 2.308519e+01 -5.890692e+01 2.470763e+01 -1.784113e+01 -4.050107e+01 -4.370898e+01 4.059244e+01 -7.757694e-01 2.260940e+01 -1.971081e+01 5.280398e+00 8.879120e-01 -8.773471e+00 -2.353653e+01 3.810825e+00 7.392042e+00 -1.958859e+01 3.514808e+00 -3.853532e+00 6.670209e-01 -1.930213e+01 2.327488e+01 9.440133e+00 -1.755702e+01 3.247209e+01 -1.265768e+01 7.353531e+00 -8.169393e-01 3.778414e+00 -4.005999e+00 -4.158600e+00 2.876719e+00 1.116339e+01 -2.913282e+01 3.165190e+01 -2.920343e+01 5.067262e+00 -3.263243e+00 1.293027e+01 -7.983503e+00 1.330901e+00 -1.631094e+01 -8.787786e+00 3.579857e-01 -2.370502e+00 -9.854381e+00 -1.219969e+01 1.282129e+01 1.299790e+01 -1.028328e+01 2.267447e+01 -9.624093e+00 6.509193e+00 -4.871382e+00 -2.620250e-01 -7.564772e+00 7.413747e+00 1.465499e+01 2.417921e+00 6.078704e-01 1.624069e+01 7.435261e+00 -5.416855e-01 -3.197348e+00 1.972840e+00 1.276057e+00 7.103398e+00 3.887314e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
96 -3.324235e+01 9.448598e+00 1.350840e+01 2.723632e+01 5.685995e+01 -5.263942e+01 -5.543870e+01 8.970366e+00 -2.650924e+00 -7.989281e+01 5.067367e+01 -3.466191e+01 3.310481e+01 -5.309839e+01 2.174181e+01 3.799911e+01 2.682460e+01 2.425894e+01 -5.891406e+01 2.409639e+01 -1.735545e+01 -4.123695e+01 -4.408730e+01 4.093982e+01 -6.707342e-01 2.309719e+01 -1.992324e+01 5.390825e+00 -3.765649e-02 -8.845893e+00 -2.415527e+01 4.131653e+00 6.661178e+00 -1.956267e+01 3.746904e+00 -4.142201e+00 6.029756e-02 -1.984815e+01 2.317736e+01 1.002094e+01 -1.690806e+01 3.261160e+01 -1.281642e+01 7.921043e+00 -6.224159e-01 4.091180e+00 -3.704268e+00 -3.715823e+00 2.566412e+00 1.116799e+01 -2.945981e+01 3.171091e+01 -2.958254e+01 5.725393e+00 -3.275061e+00 1.272820e+01 -7.925722e+00 1.650979e+00 -1.560856e+01 -8.514123e+00 7.511452e-01 -2.587513e+00 -1.029056e+01 -1.238126e+01 1.238929e+01 1.268328e+01 -1.059040e+01 2.273391e+01 -1.002701e+01 6.477946e+00 -5.015861e+00 -5.263561e-01 -7.802982e+00 7.160270e+00 1.429482e+01 2.872452e+00 7.095682e-01 1.601010e+01 7.090487e+00 -3.772270e-01 -3.820222e+00 1.771961e+00 9.563085e-01 7.322470e+00 3.783335e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
97 -3.262691e+01 1.110362e+01 1.426450e+01 2.566883e+01 5.714751e+01 -5.192033e+01 -5.671559e+01 1.110968e+01 -1.093969e+00 -7.884507e+01 5.005036e+01 -3.400818e+01 3.209972e+01 -5.339944e+01 2.227531e+01 3.735960e+01 2.716550e+01 2.321901e+01 -5.938853e+01 2.434541e+01 -1.826503e+01 -4.003715e+01 -4.490487e+01 4.164849e+01 -7.756510e-01 2.296767e+01 -2.014702e+01 5.295187e+00 5.585129e-01 -9.716154e+00 -2.418845e+01 4.640564e+00 6.387853e+00 -1.911477e+01 3.095409e+00 -3.890413e+00 5.716222e-01 -1.939038e+01 2.343608e+01 9.597402e+00 -1.773632e+01 3.311653e+01 -1.297467e+01 8.534865e+00 -9.477381e-01 4.196916e+00 -3.645774e+00 -3.823493e+00 1.640167e+00 1.095424e+01 -2.927678e+01 3.115000e+01 -2.903555e+01 5.366197e+00 -4.131641e+00 1.303588e+01 -8.575698e+00 1.301539e+00 -1.616026e+01 -8.851805e+00 7.656193e-02 -3.217428e+00 -1.005459e+01 -1.240520e+01 1.278080e+01 1.185209e+01 -9.636631e+00 2.335207e+01 -9.172700e+00 6.818265e+00 -5.147733e+00 -1.385920e-01 -6.915502e+00 7.489829e+00 1.477439e+01 2.720649e+00 1.262353e+00 1.642535e+01 7.563435e+00 -5.379667e-01 -3.795776e+00 1.340478e+00 9.234448e-01 7.363891e+00 3.620256e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
98 -3.429381e+01 6.183129e+00 7.044461e+00 3.056218e+01 5.956011e+01 -4.910800e+01 -5.805422e+01 1.017797e+01 -2.720795e+00 -8.084236e+01 4.833194e+01 -3.332363e+01 3.338860e+01 -5.464597e+01 2.212870e+01 3.908495e+01 2.656614e+01 2.451988e+01 -5.912963e+01 2.457130e+01 -1.970202e+01 -4.162102e+01 -4.413888e+01 4.142981e+01 -1.736774e-01 2.310193e+01 -2.092415e+01 4.769840e+00 9.374201e-02 -9.613244e+00 -2.446292e+01 3.491842e+00 6.847362e+00 -1.942596e+01 3.530649e+00 -3.917267e+00 5.994166e-01 -1.934388e+01 2.376672e+01 1.047303e+01 -1.820773e+01 3.255522e+01 -1.259986e+01 9.224489e+00 -1.605503e+00 3.970605e+00 -3.615734e+00 -3.680647e+00 2.091996e+00 1.154305e+01 -2.941732e+01 3.101223e+01 -2.980227e+01 5.996070e+00 -3.382283e+00 1.217062e+01 -8.630668e+00 7.660905e-01 -1.558325e+01 -8.701910e+00 -5.369675e-01 -2.732933e+00 -1.013830e+01 -1.248710e+01 1.249048e+01 1.299080e+01 -1.097276e+01 2.321900e+01 -1.039299e+01 6.067349e+00 -5.057096e+00 -6.651629e-01 -7.888847e+00 7.871311e+00 1.337685e+01 2.720671e+00 7.848838e-01 1.613738e+01 7.109496e+00 -2.001061e-01 -2.766015e+00 1.468031e+00 1.500158e+00 7.401188e+00 4.103783e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
99 -3.390840e+01 9.807639e+00 9.592868e+00 3.153487e+01 5.757792e+01 -5.132733e+01 -5.775485e+01 1.065323e+01 -1.873208e+00 -8.094810e+01 4.988523e+01 -3.360498e+01 3.279508e+01 -5.553502e+01 2.168949e+01 3.871593e+01 2.729989e+01 2.459934e+01 -6.008088e+01 2.384832e+01 -1.866207e+01 -4.228942e+01 -4.472270e+01 4.069059e+01 -8.977710e-02 2.304381e+01 -2.003418e+01 5.163083e+00 1.110421e-01 -9.641423e+00 -2.515264e+01 4.593370e+00 7.198323e+00 -1.978656e+01 3.126808e+00 -4.568962e+00 4.087261e-01 -2.007125e+01 2.340936e+01 1.047603e+01 -1.773094e+01 3.267674e+01 -1.269443e+01 8.738360e+00 -1.263994e+00 3.833861e+00 -3.676617e+00 -4.068614e+00 2.471919e+00 1.160453e+01 -2.983702e+01 3.115425e+01 -2.981882e+01 5.283155e+00 -3.266698e+00 1.242312e+01 -8.202088e+00 5.558220e-01 -1.628952e+01 -8.934054e+00 -7.772167e-02 -2.531224e+00 -1.007230e+01 -1.258931e+01 1.241857e+01 1.246597e+01 -1.054055e+01 2.352175e+01 -9.948125e+00 6.327282e+00 -5.110983e+00 -1.029401e+00 -8.085385e+00 7.546380e+00 1.358244e+01 3.007572e+00 7.683891e-01 1.560259e+01 7.019726e+00 -1.587779e-01 -3.071357e+00 1.127499e+00 2.325471e+00 7.241577e+00 4.173885e+00
dd195f7a791c "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit ee29bbfa4e78dca11e2e06d0d35a434c063ab588"
chemteam
parents:
diff changeset
100 -3.359672e+01 1.246513e+00 1.032048e+01 2.978921e+01 5.636601e+01 -5.017260e+01 -5.851292e+01 9.387206e+00 -2.379974e+00 -8.127505e+01 4.800273e+01 -3.254154e+01 3.275920e+01 -5.391213e+01 2.170736e+01 3.759858e+01 2.701666e+01 2.359858e+01 -5.979739e+01 2.460358e+01 -1.981459e+01 -4.143780e+01 -4.409346e+01 4.130526e+01 -2.800003e-01 2.302692e+01 -2.059843e+01 5.297238e+00 -5.916839e-01 -9.719639e+00 -2.497857e+01 3.477489e+00 6.952923e+00 -1.890099e+01 3.110817e+00 -4.063513e+00 2.372062e-01 -2.014838e+01 2.349875e+01 9.683631e+00 -1.850373e+01 3.289130e+01 -1.285670e+01 9.095355e+00 -1.671791e+00 4.542638e+00 -2.892301e+00 -3.993974e+00 1.909403e+00 1.172656e+01 -2.942256e+01 3.092597e+01 -2.996005e+01 5.733047e+00 -3.617470e+00 1.321594e+01 -8.264050e+00 9.915298e-01 -1.522092e+01 -8.953161e+00 3.088720e-01 -2.595346e+00 -9.980485e+00 -1.312048e+01 1.306854e+01 1.306209e+01 -1.046560e+01 2.352846e+01 -1.012017e+01 6.122089e+00 -5.016829e+00 -1.669980e-01 -7.398891e+00 7.480448e+00 1.392468e+01 3.028833e+00 9.832891e-01 1.614010e+01 7.261788e+00 -6.685993e-01 -3.597998e+00 1.203357e+00 1.604055e+00 7.331639e+00 3.787861e+00