Created
May 10, 2024 08:25
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| #!/usr/bin/env python | |
| # coding: utf-8 | |
| # In[3]: | |
| import numpy as np | |
| import matplotlib.pyplot as plt | |
| import pandas as pd | |
| # In[4]: | |
| a = pd.read_csv('tof_volcano_ΔGRRS(4).csv') | |
| # In[11]: | |
| a.columns | |
| # In[38]: | |
| fig, ax = plt.subplots(figsize=(8,4)) | |
| ax.plot(a['# Descriptor'],a[' log10(TOF)']) | |
| ax.set_xlim([-80,0]) | |
| ax.set_ylabel(r"log$_{10}$TOF") | |
| ax.set_xlabel(r"$\Delta$ G / kcal mol$^{-1}$") | |
| ax.axvspan(-33, -36, alpha=0.5, color='orange') |
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| # Descriptor | log10(TOF) | 95%CI | |
|---|---|---|---|
| -8.0000e+01 | -2.5551e+01 | 0.0000e+00 | |
| -7.9598e+01 | -2.5256e+01 | 0.0000e+00 | |
| -7.9196e+01 | -2.4961e+01 | 0.0000e+00 | |
| -7.8794e+01 | -2.4667e+01 | 0.0000e+00 | |
| -7.8392e+01 | -2.4372e+01 | 0.0000e+00 | |
| -7.7990e+01 | -2.4077e+01 | 0.0000e+00 | |
| -7.7588e+01 | -2.3783e+01 | 0.0000e+00 | |
| -7.7186e+01 | -2.3488e+01 | 0.0000e+00 | |
| -7.6784e+01 | -2.3193e+01 | 0.0000e+00 | |
| -7.6382e+01 | -2.2899e+01 | 0.0000e+00 | |
| -7.5980e+01 | -2.2604e+01 | 0.0000e+00 | |
| -7.5578e+01 | -2.2309e+01 | 0.0000e+00 | |
| -7.5176e+01 | -2.2015e+01 | 0.0000e+00 | |
| -7.4774e+01 | -2.1720e+01 | 0.0000e+00 | |
| -7.4372e+01 | -2.1425e+01 | 0.0000e+00 | |
| -7.3970e+01 | -2.1131e+01 | 0.0000e+00 | |
| -7.3568e+01 | -2.0836e+01 | 0.0000e+00 | |
| -7.3166e+01 | -2.0541e+01 | 0.0000e+00 | |
| -7.2764e+01 | -2.0247e+01 | 0.0000e+00 | |
| -7.2362e+01 | -1.9952e+01 | 0.0000e+00 | |
| -7.1960e+01 | -1.9657e+01 | 0.0000e+00 | |
| -7.1558e+01 | -1.9363e+01 | 0.0000e+00 | |
| -7.1156e+01 | -1.9068e+01 | 0.0000e+00 | |
| -7.0754e+01 | -1.8773e+01 | 0.0000e+00 | |
| -7.0352e+01 | -1.8479e+01 | 0.0000e+00 | |
| -6.9950e+01 | -1.8184e+01 | 0.0000e+00 | |
| -6.9548e+01 | -1.7889e+01 | 0.0000e+00 | |
| -6.9146e+01 | -1.7595e+01 | 0.0000e+00 | |
| -6.8744e+01 | -1.7300e+01 | 0.0000e+00 | |
| -6.8342e+01 | -1.7005e+01 | 0.0000e+00 | |
| -6.7940e+01 | -1.6711e+01 | 0.0000e+00 | |
| -6.7538e+01 | -1.6416e+01 | 0.0000e+00 | |
| -6.7136e+01 | -1.6121e+01 | 0.0000e+00 | |
| -6.6734e+01 | -1.5827e+01 | 0.0000e+00 | |
| -6.6332e+01 | -1.5532e+01 | 0.0000e+00 | |
| -6.5930e+01 | -1.5238e+01 | 0.0000e+00 | |
| -6.5528e+01 | -1.4944e+01 | 0.0000e+00 | |
| -6.5126e+01 | -1.4650e+01 | 0.0000e+00 | |
| -6.4724e+01 | -1.4358e+01 | 0.0000e+00 | |
| -6.4322e+01 | -1.4066e+01 | 0.0000e+00 | |
| -6.3920e+01 | -1.3778e+01 | 0.0000e+00 | |
| -6.3518e+01 | -1.3493e+01 | 0.0000e+00 | |
| -6.3116e+01 | -1.3215e+01 | 0.0000e+00 | |
| -6.2714e+01 | -1.2949e+01 | 0.0000e+00 | |
| -6.2312e+01 | -1.2699e+01 | 0.0000e+00 | |
| -6.1910e+01 | -1.2474e+01 | 3.9551e+00 | |
| -6.1508e+01 | -1.2279e+01 | 3.9176e+00 | |
| -6.1106e+01 | -1.2118e+01 | 3.8802e+00 | |
| -6.0704e+01 | -1.1988e+01 | 3.8429e+00 | |
| -6.0302e+01 | -1.1884e+01 | 3.8056e+00 | |
| -5.9899e+01 | -1.1799e+01 | 3.7683e+00 | |
| -5.9497e+01 | -1.1727e+01 | 3.7312e+00 | |
| -5.9095e+01 | -1.1664e+01 | 3.6941e+00 | |
| -5.8693e+01 | -1.1605e+01 | 3.6571e+00 | |
| -5.8291e+01 | -1.1549e+01 | 3.6202e+00 | |
| -5.7889e+01 | -1.1495e+01 | 3.5833e+00 | |
| -5.7487e+01 | -1.1442e+01 | 3.5466e+00 | |
| -5.7085e+01 | -1.1390e+01 | 3.5099e+00 | |
| -5.6683e+01 | -1.1337e+01 | 3.4733e+00 | |
| -5.6281e+01 | -1.1285e+01 | 3.4368e+00 | |
| -5.5879e+01 | -1.1234e+01 | 3.4004e+00 | |
| -5.5477e+01 | -1.1182e+01 | 3.3641e+00 | |
| -5.5075e+01 | -1.1130e+01 | 3.3279e+00 | |
| -5.4673e+01 | -1.1079e+01 | 3.2917e+00 | |
| -5.4271e+01 | -1.1027e+01 | 3.2557e+00 | |
| -5.3869e+01 | -1.0975e+01 | 3.2198e+00 | |
| -5.3467e+01 | -1.0924e+01 | 3.1841e+00 | |
| -5.3065e+01 | -1.0872e+01 | 3.1484e+00 | |
| -5.2663e+01 | -1.0821e+01 | 3.1129e+00 | |
| -5.2261e+01 | -1.0769e+01 | 3.0775e+00 | |
| -5.1859e+01 | -1.0718e+01 | 3.0422e+00 | |
| -5.1457e+01 | -1.0666e+01 | 3.0070e+00 | |
| -5.1055e+01 | -1.0615e+01 | 2.9720e+00 | |
| -5.0653e+01 | -1.0563e+01 | 2.9371e+00 | |
| -5.0251e+01 | -1.0512e+01 | 2.9024e+00 | |
| -4.9849e+01 | -1.0461e+01 | 2.8679e+00 | |
| -4.9447e+01 | -1.0409e+01 | 2.8335e+00 | |
| -4.9045e+01 | -1.0358e+01 | 2.7992e+00 | |
| -4.8643e+01 | -1.0307e+01 | 2.7652e+00 | |
| -4.8241e+01 | -1.0256e+01 | 2.7313e+00 | |
| -4.7839e+01 | -1.0204e+01 | 2.6976e+00 | |
| -4.7437e+01 | -1.0153e+01 | 2.6641e+00 | |
| -4.7035e+01 | -1.0102e+01 | 2.6308e+00 | |
| -4.6633e+01 | -1.0051e+01 | 2.5977e+00 | |
| -4.6231e+01 | -1.0000e+01 | 2.5648e+00 | |
| -4.5829e+01 | -9.9496e+00 | 2.5322e+00 | |
| -4.5427e+01 | -9.8989e+00 | 2.4998e+00 | |
| -4.5025e+01 | -9.8484e+00 | 2.4676e+00 | |
| -4.4623e+01 | -9.7981e+00 | 2.4357e+00 | |
| -4.4221e+01 | -9.7480e+00 | 2.4040e+00 | |
| -4.3819e+01 | -9.6982e+00 | 2.3726e+00 | |
| -4.3417e+01 | -9.6487e+00 | 2.3415e+00 | |
| -4.3015e+01 | -9.5996e+00 | 2.3107e+00 | |
| -4.2613e+01 | -9.5509e+00 | 2.2802e+00 | |
| -4.2211e+01 | -9.5027e+00 | 2.2501e+00 | |
| -4.1809e+01 | -9.4550e+00 | 2.2202e+00 | |
| -4.1407e+01 | -9.4081e+00 | 2.1907e+00 | |
| -4.1005e+01 | -9.3621e+00 | 2.1616e+00 | |
| -4.0603e+01 | -9.3170e+00 | 2.1328e+00 | |
| -4.0201e+01 | -9.2730e+00 | 2.1045e+00 | |
| -3.9799e+01 | -9.2303e+00 | 2.0765e+00 | |
| -3.9397e+01 | -9.1891e+00 | 2.0490e+00 | |
| -3.8995e+01 | -9.1495e+00 | 2.0219e+00 | |
| -3.8593e+01 | -9.1119e+00 | 1.9952e+00 | |
| -3.8191e+01 | -9.0765e+00 | 1.9691e+00 | |
| -3.7789e+01 | -9.0435e+00 | 1.9434e+00 | |
| -3.7387e+01 | -9.0131e+00 | 1.9183e+00 | |
| -3.6985e+01 | -8.9855e+00 | 1.8937e+00 | |
| -3.6583e+01 | -8.9611e+00 | 1.8696e+00 | |
| -3.6181e+01 | -8.9399e+00 | 1.8462e+00 | |
| -3.5779e+01 | -8.9221e+00 | 1.8233e+00 | |
| -3.5377e+01 | -8.9077e+00 | 1.8011e+00 | |
| -3.4975e+01 | -8.8969e+00 | 2.4089e+00 | |
| -3.4573e+01 | -8.8896e+00 | 2.3806e+00 | |
| -3.4171e+01 | -8.8856e+00 | 2.3532e+00 | |
| -3.3769e+01 | -8.8850e+00 | 2.3268e+00 | |
| -3.3367e+01 | -8.8875e+00 | 2.3015e+00 | |
| -3.2965e+01 | -8.8930e+00 | 2.2771e+00 | |
| -3.2563e+01 | -8.9012e+00 | 2.2539e+00 | |
| -3.2161e+01 | -8.9118e+00 | 2.2317e+00 | |
| -3.1759e+01 | -8.9248e+00 | 2.2107e+00 | |
| -3.1357e+01 | -8.9397e+00 | 2.1909e+00 | |
| -3.0955e+01 | -8.9565e+00 | 2.1723e+00 | |
| -3.0553e+01 | -8.9748e+00 | 2.1550e+00 | |
| -3.0151e+01 | -8.9946e+00 | 2.1389e+00 | |
| -2.9749e+01 | -9.0156e+00 | 2.1241e+00 | |
| -2.9347e+01 | -9.0377e+00 | 2.1107e+00 | |
| -2.8945e+01 | -9.0608e+00 | 2.0986e+00 | |
| -2.8543e+01 | -9.0847e+00 | 2.0878e+00 | |
| -2.8141e+01 | -9.1094e+00 | 2.0785e+00 | |
| -2.7739e+01 | -9.1348e+00 | 2.0706e+00 | |
| -2.7337e+01 | -9.1608e+00 | 2.0642e+00 | |
| -2.6935e+01 | -9.1874e+00 | 2.0591e+00 | |
| -2.6533e+01 | -9.2145e+00 | 2.0556e+00 | |
| -2.6131e+01 | -9.2421e+00 | 2.0535e+00 | |
| -2.5729e+01 | -9.2702e+00 | 2.0529e+00 | |
| -2.5327e+01 | -9.2988e+00 | 2.0537e+00 | |
| -2.4925e+01 | -9.3279e+00 | 2.0561e+00 | |
| -2.4523e+01 | -9.3575e+00 | 2.0599e+00 | |
| -2.4121e+01 | -9.3876e+00 | 2.0651e+00 | |
| -2.3719e+01 | -9.4182e+00 | 2.0718e+00 | |
| -2.3317e+01 | -9.4493e+00 | 2.0799e+00 | |
| -2.2915e+01 | -9.4811e+00 | 2.0895e+00 | |
| -2.2513e+01 | -9.5135e+00 | 2.1004e+00 | |
| -2.2111e+01 | -9.5466e+00 | 2.1128e+00 | |
| -2.1709e+01 | -9.5805e+00 | 2.1264e+00 | |
| -2.1307e+01 | -9.6153e+00 | 2.1414e+00 | |
| -2.0905e+01 | -9.6511e+00 | 2.1577e+00 | |
| -2.0503e+01 | -9.6881e+00 | 2.1753e+00 | |
| -2.0101e+01 | -9.7266e+00 | 2.1941e+00 | |
| -1.9698e+01 | -9.7669e+00 | 2.2141e+00 | |
| -1.9296e+01 | -9.8095e+00 | 2.2353e+00 | |
| -1.8894e+01 | -9.8550e+00 | 2.2576e+00 | |
| -1.8492e+01 | -9.9043e+00 | 2.2810e+00 | |
| -1.8090e+01 | -9.9587e+00 | 2.3055e+00 | |
| -1.7688e+01 | -1.0019e+01 | 2.3311e+00 | |
| -1.7286e+01 | -1.0089e+01 | 2.3576e+00 | |
| -1.6884e+01 | -1.0168e+01 | 2.3852e+00 | |
| -1.6482e+01 | -1.0260e+01 | 2.4136e+00 | |
| -1.6080e+01 | -1.0366e+01 | 2.4430e+00 | |
| -1.5678e+01 | -1.0488e+01 | 2.4732e+00 | |
| -1.5276e+01 | -1.0626e+01 | 7.1007e-01 | |
| -1.4874e+01 | -1.0778e+01 | 7.1912e-01 | |
| -1.4472e+01 | -1.0944e+01 | 7.2838e-01 | |
| -1.4070e+01 | -1.1120e+01 | 7.3786e-01 | |
| -1.3668e+01 | -1.1306e+01 | 7.4755e-01 | |
| -1.3266e+01 | -1.1499e+01 | 7.5743e-01 | |
| -1.2864e+01 | -1.1697e+01 | 7.6750e-01 | |
| -1.2462e+01 | -1.1899e+01 | 7.7775e-01 | |
| -1.2060e+01 | -1.2103e+01 | 7.8818e-01 | |
| -1.1658e+01 | -1.2310e+01 | 7.9878e-01 | |
| -1.1256e+01 | -1.2518e+01 | 8.0954e-01 | |
| -1.0854e+01 | -1.2727e+01 | 8.2045e-01 | |
| -1.0452e+01 | -1.2938e+01 | 8.3151e-01 | |
| -1.0050e+01 | -1.3148e+01 | 8.4272e-01 | |
| -9.6482e+00 | -1.3360e+01 | 8.5406e-01 | |
| -9.2462e+00 | -1.3571e+01 | 8.6554e-01 | |
| -8.8442e+00 | -1.3783e+01 | 8.7714e-01 | |
| -8.4422e+00 | -1.3996e+01 | 8.8887e-01 | |
| -8.0402e+00 | -1.4209e+01 | 9.0071e-01 | |
| -7.6382e+00 | -1.4422e+01 | 9.1266e-01 | |
| -7.2362e+00 | -1.4635e+01 | 9.2473e-01 | |
| -6.8342e+00 | -1.4850e+01 | 9.3690e-01 | |
| -6.4322e+00 | -1.5064e+01 | 9.4916e-01 | |
| -6.0302e+00 | -1.5279e+01 | 9.6153e-01 | |
| -5.6281e+00 | -1.5495e+01 | 9.7399e-01 | |
| -5.2261e+00 | -1.5711e+01 | 9.8653e-01 | |
| -4.8241e+00 | -1.5928e+01 | 9.9916e-01 | |
| -4.4221e+00 | -1.6146e+01 | 1.0119e+00 | |
| -4.0201e+00 | -1.6364e+01 | 1.0247e+00 | |
| -3.6181e+00 | -1.6584e+01 | 1.0375e+00 | |
| -3.2161e+00 | -1.6805e+01 | 1.0505e+00 | |
| -2.8141e+00 | -1.7027e+01 | 1.0635e+00 | |
| -2.4121e+00 | -1.7250e+01 | 1.0766e+00 | |
| -2.0101e+00 | -1.7474e+01 | 1.0897e+00 | |
| -1.6080e+00 | -1.7700e+01 | 1.1030e+00 | |
| -1.2060e+00 | -1.7928e+01 | 1.1162e+00 | |
| -8.0402e-01 | -1.8157e+01 | 1.1296e+00 | |
| -4.0201e-01 | -1.8388e+01 | 1.1430e+00 | |
| 0.0000e+00 | -1.8621e+01 | 1.1564e+00 |
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