{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "--2018-11-01 22:31:46-- https://raw.githubusercontent.com/schrodinger/maeparser/master/test/test.mae\n", "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 151.101.72.133\n", "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|151.101.72.133|:443... connected.\n", "HTTP request sent, awaiting response... 200 OK\n", "Length: 10447 (10K) [text/plain]\n", "Saving to: ‘test.mae’\n", "\n", "test.mae 100%[===================>] 10.20K --.-KB/s in 0s \n", "\n", "2018-11-01 22:31:47 (24.4 MB/s) - ‘test.mae’ saved [10447/10447]\n", "\n", "--2018-11-01 22:31:47-- https://github.com/schrodinger/maeparser/raw/master/test/test2.maegz\n", "Resolving github.com (github.com)... 192.30.255.113, 192.30.255.112\n", "Connecting to github.com (github.com)|192.30.255.113|:443... connected.\n", "HTTP request sent, awaiting response... 302 Found\n", "Location: https://raw.githubusercontent.com/schrodinger/maeparser/master/test/test2.maegz [following]\n", "--2018-11-01 22:31:48-- https://raw.githubusercontent.com/schrodinger/maeparser/master/test/test2.maegz\n", "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 151.101.72.133\n", "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|151.101.72.133|:443... connected.\n", "HTTP request sent, awaiting response... 200 OK\n", "Length: 1807 (1.8K) [application/octet-stream]\n", "Saving to: ‘test2.maegz’\n", "\n", "test2.maegz 100%[===================>] 1.76K --.-KB/s in 0s \n", "\n", "2018-11-01 22:31:48 (55.6 MB/s) - ‘test2.maegz’ saved [1807/1807]\n", "\n" ] } ], "source": [ "!wget https://raw.githubusercontent.com/schrodinger/maeparser/master/test/test.mae\n", "!wget https://github.com/schrodinger/maeparser/raw/master/test/test2.maegz" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "from rdkit import Chem\n", "from rdkit.Chem import Draw\n", "from rdkit.Chem import rdmolfiles\n", "from rdkit.Chem.Draw import rdDepictor\n", "from rdkit.Chem.Draw import IPythonConsole\n", "from rdkit import rdBase\n", "import gzip" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "'2018.09.1'" ] }, "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ "rdDepictor.SetPreferCoordGen(True)\n", "rdBase.rdkitVersion" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [ { "data": { "image/png": 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UFHz7LaZPx5NPGiGsRWnTBjk52L4dw4ZVLBw8GLa22LsXO3fiwAFcuYK8PCxaBABjx8LVVamw5qL88sibb+KPP/QTqpUvLF/OjQYA77yDrCysWYOJE/VLgoPxyiuIi8OKFRg2DM7OANCtGx5+GIcPo3Vr2NvD3h4ODnB01P/d3h5t21b83dGxfLX81p1KWrdzdERD77Gr/be9XEkJDJoFS12abBEGBOD33wHg/vsREYHnntNPqGxOHnvsMTz6KPz8EBmJxERs3ow33sAHH6B164a9kEaDoCA89hjs7Y2T1HLUPqbfuIHMTGRnQ6dDZiYA5OcrFNT8HD+OhQsxZ07V5dxoOHUKSUkYObKiBQFYWyM6Ghs2YNUqzJ6NwYP1y3NykJ2N7Oz6v/yhR94L2PU+gJYtq69LBwe0alWpVTt0gLc392AajdmVRzWqvTr98suIj0dEBMaMgUajaL5a2doiLAwvvYT587FsGZYswbffYsECTJjQ4NgNrU8Vq2lMHzcO48bh6FHs2YOVK5VIZq7Gj8ehQ/joI7zwQsVpi/LxlBsNqakQwfjxVZe3bYthw/DddygoqDgXlZqK3Fzk5CAvT/8nO7vi7zk5uH1b//f/rHbb8Z62bZGdjYICFBTgzz/rTjRoEH77Tf937sH8fcoVYefO6NcP27ZVWti3L+zskJqq//LsWTz/PA4cQPnDj+zs8NRT+Mc/0KoV3n5b/5TJJqFdO8TEIDgYoaHYtw8TJ2LZMixdauwPdahKSYl+p7iWMb2cOe84KaV5c3z+OYYMwdtvY/Pmala4e6PduoWSEv25QFU4cwZA9QdT3bsDwOXLFb9q1tZo2xZt29b/5UcDNwGgUl3m5iIvD/n51bequ7v+e7kH0yiUK0KRaqaZLiurGLGOHcPw4cjKwuTJGDkSeXn46it8/TWOH8eOHWjTxrRxG4OXF5KTsW4dIiLw22/w9cWLL+KTTxo2ovDu7bvodPj9d/z8M37+Gb/8gtOngXqM6R4euHzZxEmbAH9/vPEGVqxAQgKCgqr+690b7csvMXUq+vRBYCCGD0dAAJo3N3FY03JyAmo4nrp6FRoNunRplPcpPxfaIA3ag6GamPFco3euTn/+OYKC8PLL2LIFwcE4dAgrVigdzlAaDYKDceoUIiNha4t16+DujoULq3lQwl+dPYvBg+HoCD8/9OsHe3uMH6/Okx0ZGVi2DE8/jfbtMWgQZs3Czz+juLjiVEL5mJ6UBMNmRFetqCh064bwcNy+XdtqN26gRQscPYqFCzFiBNq3x3/9F1as0J9/s0C9egFASkrV5Votdu+GiwtatDB9qDtq/23nbl+9KHa/aseOMmxY1YW9e8uAASIiJ0+KRiMjR1Zd4eZNadtWXFxMENDoTpyQJ57Qfy7C3V02b65t5drv3laB2xdvrVkjEyZIly76bVb+x81NQkLkm2/k2jUREQcHmTRJRCQ3V7p1ky5dJDdXvL3F11fZ+GbtzkYTkY0bBZCwsDo2WmGhbNsmERHi5SUaTcV/DldXCQmR+HjLmpu0uFhcXaVNm6qfTv7sMwFk8WKFYvG3vdEoWoSenrJhQ6U/Xbvqi/DrrwWQf/6zmm8cO1YAyc83bVyj2bat4nOQY8bI6dPVrzZ6tACyZk3FktJSCQ4WQD780DRJFZCbe2e41XXoaKUpK99Ozs4SFCSxsdVsrYaO6TqdZGYa8ScwZ0VFkpAgUnmjicj48WJtLfb29R1Pr1yR+HgJCZFOnSoacefQeeLlJRERsnev6HRG+QFMaf16sbaWDh1kyRLZtUuSkiQsTADx9pbCQqVCGbAHU1oq339vmnRNiaJFePeO/Z0/5UW4YIEAsnt3Nd84bZoAcuqUifMaUUmJREeLg4MA0qKFRETI7duVVlDD8fEd+fmyZYvMnCleXmJlVfGL4eDwXvC56Gg5fLi2CXYaOqYvXix2dhIV1ViPJGkyDh+WAQMEkO++q7rR/vxT2rUToMEHFqWlsn+/zJsnvr5y29O34r+ds7O8+KKsWydXrjTuT2FSe/eKm1vFD9W8uUyZouxTYgzYg3nkEQFk/Xrjh2tSFC1CX1+5cKHSHzc3fRHGxgogmzZV840vvCAajRQUmDiv0WVlyYQJ+tNMXbtWmlDNAo6P8/Lkl18kPb3Gwjl9WubPl4cflubNK401Q4fK++/Lvn2i1dbnfRo6pr/1lv6tAgLUcmhYWioffijNmgkgvXrJr7+Ko6O8/HKlddatE0D8/P7G2+TlybZtEhoqLi6V9nRdXSU0VLZta6oPGrt0SbZuld9/r+cvpFEZsAdT/mCmbt2q7myrnLleI9y5UwCZM6fqCiUl0rWr3HuvKRIqIjlZBg7UDxmxsfqFTfr4uJ4zNG7bpl/Bykq8vCQ0VOLjJTe3oe9mwJielCT33KM/Go+KsoTTeLU4fVqGDBFANBoJCTHVTJkZGRIdLaNHS8uWFY1oby8bN1asU+euEv2FAb/tOp1+VuZ33jF2uqbEXIvQXK9Om4JOJ2vXysCBFaNU0z0+rvMenzuTNO7aJVOnyvffy82bpo9565aEhOjHZ39/s96vMFhZmcTGir29ANKpU6UOMh2tVvburbjHpnxD176rZMbTeDZRaWliYyPW1nxCdQVzLUIx06vTpnP3dbCme3xc5z0+KSmyZo2sWSMXLyqV8Y6NG/W3pDo4SGysRT3q4/JlGTNGXzRBQeYwL73I5csi9dhVMqffEItRPpQ++CAPv/WUK8JOneTRR6su9PCQgQMrvjS/q9PKaKLHx03wHp8//9RfdQVk1CilnuXVyOLj9ZeOOnSQ775TOk0V6rwdWmm5ufrLAStWKB3FPDSFxzCZ09VpxTTF4+Mme4/PneZwdKy4UNsUZWfLSy/pe/2xxyQrS+lAVTTBXSUzd+2aTJokW7bUvea33+pPfpjdb4USmkIRUrkmd3zclO/xuXJFnnpKv6WfeKJJDhZJSfqTjuVnes1Rk91VMluLFwsg991Xr9sGAgMFkPHjjR/L7JnxFGtUhb8/Tp3CpUvYuhW//468PKxcadaTPJpqhkZj6NgR69cjPh5OTvjpJ/Tvj+++UzpTvRUUICwMo0cjKwu+vkhNRUiI0pmqVZ/JrKkhQkPxwAM4dQoLFtS98rJlsLfHv/6FTZuMn8y8sQibms6dMWIEHnjADJ+/WJV5z9BYH0FBSE/HmDG4dg3jxuHZZ3HjhtKZ6pKSggcewJIlaN4cUVHYuxf33ad0ppo05V0l82Rjg9hYWFlh4UJkZNSxcvfueO89AAgLQ2GhCdKZLxYhGY2vL1xdsXQpLl6stHz5cmRlYepUhWI1TOfOSExEbCxat0ZCAvr2xY8/Kp2pBkVFmDULAQE4dQqenti/HxERDX7ouUk1/V0lM+Tjg1dfRUkJXn+90tPHqjV9uv4I8qOPTBLObCl9bpYsWlO8x6cGZ87I0KFm9gmEu/zxh/TvL4DY2EhEhBQXKx2oPpro7dBm78YNcXauejduTfbvFysradZMjh41fjJzxSIkI2ty9/jUrPwz6a1aCSCdO8uGDUoHEhERrVaiovRTprm5SXKy0oEaxIJ2lcxKXJwA0q6d/qkstXvtNQFkyBCL+uxsg7AIySQs6DMwmZmVZilTds7GzEzx9zf5lGmNy4J2lcxK+cwEr75a95p3jiC3/19TnhX9b9BInWeRiagynQ6LFmHuXBQX4+mnE8LDOw4ZMsTEGURk2bJliYluP//8ePfu+Oc/MWyYiSM0qsuXkZ4OZ2f07dsEbgRrCk6ehKcniouxfTuGDq1j5R//VTBg6SvdT27HsWNo184kAc2J0k1M1FQdPizPPnsWgJWVVXh4eIEJZ3w9f/788OHDAVhZ2bzzzp8W9RRcajyRkQKIu3v9DrDrfwhpcViERIbTarVRUVHNmjUD4Orqurva2QMaW3x8vJOTE4AOHTp8z6esUs2KiqR3bwHko4/qsfaJE2JnJxqN7Nhh9GRmhkVI9HelpaX179+//NAwNDS0yGjXt/78889nnnmm/FzO6NGjL126ZKQ3Iouxa5doNNKiRf0et1l+CNm3bxO57bjRmPOHjIiaBk9Pz3//+9+RkZEajWbJkiVeXl4HDhxo9HfZvHlz//79v//+ewcHh9jY2E2bNnXu3LnR34UszMMP44UXUFiIN9+sx9rvvovevXHkCBYvNnoyc8KbZYgaza+//jpp0qRjx47Z2NhMnz59/vz55WdN/6bc3NwZM2asWrUKgJ+f39q1a93c3P7+y5JKXL0KDw9kZyM+HkFBda29ezeGDoWdHdLTq5/9zhLxiJCo0fj4+Bw8eDAiIqKsrGzhwoWDBg06dOjQ33zNffv2eXl5rVq1ys7OLioqas+ePWxBapCOHREVhZa2Wqd1McjJqWPthh1CWgqlz80SWaBffvmlZ8+eAGxtbSMjI0sNev5pYWFhRESElZUVgAcffDAjI6PRc5JK6HRy65mXBZC336577StXpG1bASQ+3vjRzAKLkMgo8vPz79SYj49PQ2ssLS3N09MTgI2NTURERLHKbl6gxnf4sNjaipWVpKTUvfLKlQJIp06SnW30YGaARUhkRFu3bu3WrRuA8hObOp2uzm+5+yMZHh4ev/32mwlykirMmCGAeHrWPcGTTie+vgLI1KkmSaYwFiGRceXk5IT853mAvr6+J06cqGXlo0ePDho0CIBGowkJCcnnk2mpEeXnS48eAkh0dN0rN+gIsoljERKZwqZNm7p27QqgZcuW1R4alpWVxcbGtmrVCoCLi8sO9X2omUxh0yYBpHXrqk/8qNZ//3d9jyCbOBYhkYlkZ2ffOTQcMWLE+fPn7/zTuXPnhv1nqtCgoKCbN28qmJMs3NNPCyBjx9a95p0jyJgY48dSEj9HSGRSCQkJb7311rVr1xwcHBYtWhQSEpKQkDBlypTs7GxnZ+fY2NinnnpK6Yxk0S5fhocHcnKQmIjAwDpW3rwZjz+O1q1x9Cjuucck+RTAIiQytatXr77++us//PADgC5duly6dAnA2LFjV65c2b59e4XDkRp89hneeQfdu+PIEdjb17HyCy/A3R2zZqF5c5OEUwCLkEgZCQkJb7zxRt++fdPS0j7++OM7Z02JjE6ng7c3Dh5ERASiopROozwWIZFiLl265OjoeOvWrfL7aIhM58ABDB4MjQYHDuCBB5ROozAWIRGRKr39NpYvh48P9u2Dlaqn22QREhGpUm4u+vRBVhZWrcJrrymdRkksQiIitfrmGzz/PJyckJEBZ+dqVsjPR1oaHB3RuzesrU2ez0RUfThMRKRqzz2HUaNw8ya++qrqP509i8GD4egIPz/06wd7e4wfj/x8JVIaHY8IiYhU7PRppKXh6acrLTx2DMOHIysLkydj5Ejk5eGrr7B9OwYMwI4daNNGmahGwyIkIqLKHn8cmzdjzRpMnKhfotPhlVcQF4cPP8Ts2YqGa3wsQiIiusupU+jVCyNGYMuWSsuzs+HmBgcHnD2rTDCj4TVCIiK6S2oqRDB+fNXlbdti2DCcO4eCAiViGRGLkIiI7nLmDAC4ulbzT927A8DlyybNY3wsQiIiuouTE4DqbxC9ehUaDbp0MXEiY2MREhHRXXr1AoCUlKrLtVrs3g0XF7RoYfpQRsUiJCKiu/j6wtUVS5fi4sVKy5cvR1YWpk5VKJYR8a5RIiKq7IcfMG4cnJwwZw48PVFUhM2bERMDb2/s3g07O6XzNTIWIRER/UVyMiZNQmam/svmzTFpEmJiLPKphCxCIiKqweXLSE+HszP69oWNjdJpjIVFSEREqsabZYiISNVYhEREpGosQiIiUjUWIRERqRqLkIiIVI1FSEREqsYiJCIiVWMREhGRqrEIiYhI1ViERESkaixCIiJSNRYhERGpGouQiIhUjUVIRESqxiIkIiJVYxESEZGqsQiJiEjVWIRERKRqLEIiIlI1FiEREakai5CIiFSNRUhERKrGIiQiIlVjERIRkaqxCImISNVYhEREpGosQiIiUjUWIRERqRqLkIiIVI1FSEREqsYiJCIiVWMREhGRqrEIiYhI1ViERESkaixCIiJSNRYhERGpGouQiIhUjUVIRESqxiIkIiJVYxESEZGqsQiJiEjVWIRERKRqLEIiIlK1/weWGAR2m4HFNgAAAABJRU5ErkJggg==\n", "text/plain": [ "" ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ "maemols = rdmolfiles.MaeMolSupplier(\"test.mae\")\n", "mols = [m for m in maemols]\n", "Draw.MolsToGridImage(mols)" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "{\r\n", " s_m_m2io_version\r\n", " :::\r\n", " 2.0.0 \r\n", "} \r\n", "\r\n", "f_m_ct { \r\n", " s_m_title\r\n", " s_m_entry_name\r\n", " r_mmod_Potential_Energy-OPLS-2005\r\n", " b_mmod_Minimization_Converged-OPLS-2005\r\n", " r_mmod_RMS_Derivative-OPLS-2005\r\n", " i_mmod_Times_Found-OPLS-2005\r\n", " r_mmod_Relative_Potential_Energy-OPLS-2005\r\n", " b_mmod_Chiralities_Consistent-OPLS-2005\r\n", " i_mmod_Conformation-OPLS-2005\r\n", " i_mmod_Serial_Number-OPLS-2005\r\n", " i_sd_Mol\\_ID\r\n", " s_sd_Formula\r\n", " r_sd_MolWeight\r\n", " i_sd_SchIID\r\n", " s_sd_Source\r\n", " i_sd_Source\\_ID\r\n", " s_sd_Chemical_Name\r\n", " r_sd_pKa\\_1\r\n", " i_sd_Temp\\_1\r\n", " s_sd_Assessment\\_1\r\n", " s_sd_Identifier\\_1\r\n", " s_user_Data_Set\r\n", " r_sd_pKa\\_1a\r\n", " r_sd_pKa\\_1b\r\n", " r_sd_pKa\\_1c\r\n", " s_m_entry_id\r\n", " :::\r\n", " \"Title with \\p \\\\ \\\" space\"\r\n", " ligprep-out.1 \r\n", " 11.5775423049927 \r\n", " 1 \r\n", " 0.000241500383708626 \r\n", " 1 \r\n", " 0 \r\n", " 1 \r\n", " 1 \r\n", " 1 \r\n", " 1 \r\n", " CH2O2 \r\n", " 46.02538 \r\n", " 1 \r\n", " SB79 \r\n", " 2002 \r\n", " \"Methanoic Acid\" \r\n", " 3.749 \r\n", " 25 \r\n", " Rel. \r\n", " carboxylicAcid_aliphatic \r\n", " Acids \r\n", " 3.737 \r\n", " 3.739 \r\n", " 3.772 \r\n", " 1 \r\n", " m_depend[8] { \r\n", " # First column is dependency index #\r\n", " i_m_depend_dependency\r\n", " s_m_depend_property\r\n", " :::\r\n", " 1 20 r_mmod_Potential_Energy-OPLS-2005 \r\n", " 2 20 b_mmod_Minimization_Converged-OPLS-2005 \r\n", " 3 20 r_mmod_RMS_Derivative-OPLS-2005 \r\n", " 4 20 i_mmod_Times_Found-OPLS-2005 \r\n", " 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005 \r\n", " 6 20 b_mmod_Chiralities_Consistent-OPLS-2005 \r\n", " 7 20 i_mmod_Conformation-OPLS-2005 \r\n", " 8 10 i_mmod_Serial_Number-OPLS-2005 \r\n", " :::\r\n", " } \r\n", " m_atom[5] { \r\n", " # First column is atom index #\r\n", " i_m_mmod_type\r\n", " r_m_x_coord\r\n", " r_m_y_coord\r\n", " r_m_z_coord\r\n", " i_m_residue_number\r\n", " s_m_insertion_code\r\n", " s_m_mmod_res\r\n", " s_m_chain_name\r\n", " i_m_color\r\n", " r_m_charge1\r\n", " r_m_charge2\r\n", " s_m_pdb_residue_name\r\n", " s_m_pdb_atom_name\r\n", " s_m_grow_name\r\n", " i_m_atomic_number\r\n", " i_m_formal_charge\r\n", " i_m_representation\r\n", " i_m_visibility\r\n", " s_m_atom_name\r\n", " i_m_template_index\r\n", " :::\r\n", " 1 2 1.322943 0.665651 0.033620 900 \" \" X \" \" 2 0.52000 0.52000 \"UNK \" \" \" \" \" 6 0 0 1 \"Does \\p \\\" \\\\this work\" 0 \r\n", " 2 15 2.383264 0.045183 0.036722 900 \" \" X \" \" 70 -0.44000 -0.44000 \"UNK \" \" \" \" \" 8 0 0 1 \"\" 0 \r\n", " 3 16 0.088569 0.086898 0.011423 900 \" \" X \" \" 70 -0.53000 -0.53000 \"UNK \" \" \" \" \" 8 0 0 1 \"\" 0 \r\n", " 4 41 1.200391 1.759715 0.047865 900 \" \" X \" \" 21 0.00000 0.00000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" 0 \r\n", " 5 42 -0.612341 0.720066 0.012557 900 \" \" X \" \" 21 0.45000 0.45000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" <>\r\n", " :::\r\n", " } \r\n", " m_bond[8] { \r\n", " # First column is bond index #\r\n", " i_m_from\r\n", " i_m_to\r\n", " i_m_order\r\n", " i_m_from_rep\r\n", " i_m_to_rep\r\n", " :::\r\n", " 1 1 2 2 1 1 \r\n", " 2 1 3 1 1 1 \r\n", " 3 1 4 1 1 1 \r\n", " 4 2 1 2 1 1 \r\n", " 5 3 1 1 1 1 \r\n", " 6 3 5 1 1 1 \r\n", " 7 4 1 1 1 1 \r\n", " 8 5 3 1 1 1 \r\n", " :::\r\n", " } \r\n", "} \r\n", "\r\n", "f_m_ct { \r\n", " s_m_title\r\n", " s_m_entry_name\r\n", " r_mmod_Potential_Energy-OPLS-2005\r\n", " b_mmod_Minimization_Converged-OPLS-2005\r\n", " r_mmod_RMS_Derivative-OPLS-2005\r\n", " i_mmod_Times_Found-OPLS-2005\r\n", " r_mmod_Relative_Potential_Energy-OPLS-2005\r\n", " b_mmod_Chiralities_Consistent-OPLS-2005\r\n", " i_mmod_Conformation-OPLS-2005\r\n", " i_mmod_Serial_Number-OPLS-2005\r\n", " i_sd_Mol\\_ID\r\n", " s_sd_Formula\r\n", " r_sd_MolWeight\r\n", " i_sd_SchIID\r\n", " s_sd_Source\r\n", " i_sd_Source\\_ID\r\n", " s_sd_Chemical_Name\r\n", " r_sd_pKa\\_1\r\n", " i_sd_Temp\\_1\r\n", " s_sd_Assessment\\_1\r\n", " s_sd_Identifier\\_1\r\n", " s_user_Data_Set\r\n", " s_m_entry_id\r\n", " :::\r\n", " 2:Acids \r\n", " ligprep-out.2 \r\n", " 1.90448498725891 \r\n", " 0 \r\n", " 10.1268978118896 \r\n", " 1 \r\n", " 0 \r\n", " 1 \r\n", " 1 \r\n", " 2 \r\n", " 2 \r\n", " CH2N2O4 \r\n", " 106.03758 \r\n", " 2 \r\n", " SB79 \r\n", " 2008 \r\n", " \"Methane, dinitro-\" \r\n", " 3.57 \r\n", " 25 \r\n", " Approx. \r\n", " methane_nitro_nitro \r\n", " Acids \r\n", " 2 \r\n", " m_depend[8] { \r\n", " # First column is dependency index #\r\n", " i_m_depend_dependency\r\n", " s_m_depend_property\r\n", " :::\r\n", " 1 20 r_mmod_Potential_Energy-OPLS-2005 \r\n", " 2 20 b_mmod_Minimization_Converged-OPLS-2005 \r\n", " 3 20 r_mmod_RMS_Derivative-OPLS-2005 \r\n", " 4 20 i_mmod_Times_Found-OPLS-2005 \r\n", " 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005 \r\n", " 6 20 b_mmod_Chiralities_Consistent-OPLS-2005 \r\n", " 7 20 i_mmod_Conformation-OPLS-2005 \r\n", " 8 10 i_mmod_Serial_Number-OPLS-2005 \r\n", " :::\r\n", " } \r\n", " m_atom[9] { \r\n", " # First column is atom index #\r\n", " i_m_mmod_type\r\n", " r_m_x_coord\r\n", " r_m_y_coord\r\n", " r_m_z_coord\r\n", " i_m_residue_number\r\n", " s_m_insertion_code\r\n", " s_m_mmod_res\r\n", " s_m_chain_name\r\n", " i_m_color\r\n", " r_m_charge1\r\n", " r_m_charge2\r\n", " s_m_pdb_residue_name\r\n", " s_m_pdb_atom_name\r\n", " s_m_grow_name\r\n", " i_m_atomic_number\r\n", " i_m_formal_charge\r\n", " i_m_representation\r\n", " i_m_visibility\r\n", " s_m_atom_name\r\n", " i_m_template_index\r\n", " :::\r\n", " 1 3 2.454867 -0.068087 0.028385 900 \" \" X \" \" 2 0.28000 0.28000 \"UNK \" \" \" \" \" 6 0 0 1 \"\" 0 \r\n", " 2 31 3.682039 0.774771 -0.121640 900 \" \" X \" \" 43 0.54000 0.54000 \"UNK \" \" \" \" \" 7 1 0 1 \"\" 0 \r\n", " 3 15 3.664435 1.669564 -0.966160 900 \" \" X \" \" 70 -0.37000 -0.37000 \"UNK \" \" \" \" \" 8 0 0 1 \"\" 0 \r\n", " 4 18 4.640647 0.508696 0.600789 900 \" \" X \" \" 70 -0.37000 -0.37000 \"UNK \" \" \" \" \" 8 -1 0 1 \"\" 0 \r\n", " 5 31 1.220234 0.767491 0.155745 900 \" \" X \" \" 43 0.54000 0.54000 \"UNK \" \" \" \" \" 7 1 0 1 \"\" 0 \r\n", " 6 15 1.203396 1.634407 1.028171 900 \" \" X \" \" 70 -0.37000 -0.37000 \"UNK \" \" \" \" \" 8 0 0 1 \"\" 0 \r\n", " 7 18 0.292550 0.524092 -0.612877 900 \" \" X \" \" 70 -0.37000 -0.37000 \"UNK \" \" \" \" \" 8 -1 0 1 \"\" 0 \r\n", " 8 41 2.368701 -0.700720 -0.855635 900 \" \" X \" \" 21 0.06000 0.06000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" 0 \r\n", " 9 41 2.546380 -0.674243 0.930770 900 \" \" X \" \" 21 0.06000 0.06000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" 0 \r\n", " :::\r\n", " } \r\n", " m_bond[16] { \r\n", " # First column is bond index #\r\n", " i_m_from\r\n", " i_m_to\r\n", " i_m_order\r\n", " i_m_from_rep\r\n", " i_m_to_rep\r\n", " :::\r\n", " 1 1 2 1 1 1 \r\n", " 2 1 5 1 1 1 \r\n", " 3 1 8 1 1 1 \r\n", " 4 1 9 1 1 1 \r\n", " 5 2 1 1 1 1 \r\n", " 6 2 3 2 1 1 \r\n", " 7 2 4 1 1 1 \r\n", " 8 3 2 2 1 1 \r\n", " 9 4 2 1 1 1 \r\n", " 10 5 1 1 1 1 \r\n", " 11 5 6 2 1 1 \r\n", " 12 5 7 1 1 1 \r\n", " 13 6 5 2 1 1 \r\n", " 14 7 5 1 1 1 \r\n", " 15 8 1 1 1 1 \r\n", " 16 9 1 1 1 1 \r\n", " :::\r\n", " } \r\n", "} \r\n", "\r\n", "f_m_ct { \r\n", " s_m_title\r\n", " s_m_entry_name\r\n", " r_mmod_Potential_Energy-OPLS-2005\r\n", " b_mmod_Minimization_Converged-OPLS-2005\r\n", " r_mmod_RMS_Derivative-OPLS-2005\r\n", " i_mmod_Times_Found-OPLS-2005\r\n", " r_mmod_Relative_Potential_Energy-OPLS-2005\r\n", " b_mmod_Chiralities_Consistent-OPLS-2005\r\n", " i_mmod_Conformation-OPLS-2005\r\n", " i_mmod_Serial_Number-OPLS-2005\r\n", " i_sd_Mol\\_ID\r\n", " s_sd_Formula\r\n", " r_sd_MolWeight\r\n", " i_sd_SchIID\r\n", " s_sd_Source\r\n", " i_sd_Source\\_ID\r\n", " s_sd_Chemical_Name\r\n", " r_sd_pKa\\_1\r\n", " i_sd_Temp\\_1\r\n", " s_sd_Assessment\\_1\r\n", " s_sd_Identifier\\_1\r\n", " s_user_Data_Set\r\n", " s_m_entry_id\r\n", " :::\r\n", " 3:Acids \r\n", " ligprep-out.3 \r\n", " 0.36353063583374 \r\n", " 0 \r\n", " 0.394437789916992 \r\n", " 1 \r\n", " 0 \r\n", " 1 \r\n", " 1 \r\n", " 3 \r\n", " 3 \r\n", " CH3NO2 \r\n", " 61.04002 \r\n", " 3 \r\n", " SB79 \r\n", " 2009 \r\n", " \"Methane, nitro-\" \r\n", " 10.24 \r\n", " 25 \r\n", " Approx. \r\n", " methane_nitro \r\n", " Acids \r\n", " 3 \r\n", " m_depend[8] { \r\n", " # First column is dependency index #\r\n", " i_m_depend_dependency\r\n", " s_m_depend_property\r\n", " :::\r\n", " 1 20 r_mmod_Potential_Energy-OPLS-2005 \r\n", " 2 20 b_mmod_Minimization_Converged-OPLS-2005 \r\n", " 3 20 r_mmod_RMS_Derivative-OPLS-2005 \r\n", " 4 20 i_mmod_Times_Found-OPLS-2005 \r\n", " 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005 \r\n", " 6 20 b_mmod_Chiralities_Consistent-OPLS-2005 \r\n", " 7 20 i_mmod_Conformation-OPLS-2005 \r\n", " 8 10 i_mmod_Serial_Number-OPLS-2005 \r\n", " :::\r\n", " } \r\n", " m_atom[7] { \r\n", " # First column is atom index #\r\n", " i_m_mmod_type\r\n", " r_m_x_coord\r\n", " r_m_y_coord\r\n", " r_m_z_coord\r\n", " i_m_residue_number\r\n", " s_m_insertion_code\r\n", " s_m_mmod_res\r\n", " s_m_chain_name\r\n", " i_m_color\r\n", " r_m_charge1\r\n", " r_m_charge2\r\n", " s_m_pdb_residue_name\r\n", " s_m_pdb_atom_name\r\n", " s_m_grow_name\r\n", " i_m_atomic_number\r\n", " i_m_formal_charge\r\n", " i_m_representation\r\n", " i_m_visibility\r\n", " s_m_atom_name\r\n", " i_m_template_index\r\n", " :::\r\n", " 1 3 2.130632 2.462572 0.019139 900 \" \" X \" \" 2 0.02000 0.02000 \"UNK \" \" \" \" \" 6 0 0 1 \"\" 0 \r\n", " 2 31 1.375937 1.174885 0.028298 900 \" \" X \" \" 43 0.54000 0.54000 \"UNK \" \" \" \" \" 7 1 0 1 \"\" 0 \r\n", " 3 15 2.019597 0.136895 -0.075313 900 \" \" X \" \" 70 -0.37000 -0.37000 \"UNK \" \" \" \" \" 8 0 0 1 \"\" 0 \r\n", " 4 18 0.156828 1.237457 0.136330 900 \" \" X \" \" 70 -0.37000 -0.37000 \"UNK \" \" \" \" \" 8 -1 0 1 \"\" 0 \r\n", " 5 41 3.196829 2.244744 0.089627 900 \" \" X \" \" 21 0.06000 0.06000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" 0 \r\n", " 6 41 1.902515 2.975416 -0.915329 900 \" \" X \" \" 21 0.06000 0.06000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" 0 \r\n", " 7 41 1.801453 3.051384 0.875647 900 \" \" X \" \" 21 0.06000 0.06000 \"UNK \" \" \" \" \" 1 0 0 1 \"\" 0 \r\n", " :::\r\n", " } \r\n", " m_bond[12] { \r\n", " # First column is bond index #\r\n", " i_m_from\r\n", " i_m_to\r\n", " i_m_order\r\n", " i_m_from_rep\r\n", " i_m_to_rep\r\n", " :::\r\n", " 1 1 2 1 1 1 \r\n", " 2 1 5 1 1 1 \r\n", " 3 1 6 1 1 1 \r\n", " 4 1 7 1 1 1 \r\n", " 5 2 1 1 1 1 \r\n", " 6 2 3 2 1 1 \r\n", " 7 2 4 1 1 1 \r\n", " 8 3 2 2 1 1 \r\n", " 9 4 2 1 1 1 \r\n", " 10 5 1 1 1 1 \r\n", " 11 6 1 1 1 1 \r\n", " 12 7 1 1 1 1 \r\n", " :::\r\n", " } \r\n", "} \r\n", "\r\n" ] } ], "source": [ "!cat test.mae" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "image/png": 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UFHz7LaZPx5NPGiGsRWnTBjk52L4dw4ZVLBw8GLa22LsXO3fiwAFcuYK8PCxaBABjx8LVVamw5qL88sibb+KPP/QTqpUvLF/OjQYA77yDrCysWYOJE/VLgoPxyiuIi8OKFRg2DM7OANCtGx5+GIcPo3Vr2NvD3h4ODnB01P/d3h5t21b83dGxfLX81p1KWrdzdERD77Gr/be9XEkJDJoFS12abBEGBOD33wHg/vsREYHnntNPqGxOHnvsMTz6KPz8EBmJxERs3ow33sAHH6B164a9kEaDoCA89hjs7Y2T1HLUPqbfuIHMTGRnQ6dDZiYA5OcrFNT8HD+OhQsxZ07V5dxoOHUKSUkYObKiBQFYWyM6Ghs2YNUqzJ6NwYP1y3NykJ2N7Oz6v/yhR94L2PU+gJYtq69LBwe0alWpVTt0gLc392AajdmVRzWqvTr98suIj0dEBMaMgUajaL5a2doiLAwvvYT587FsGZYswbffYsECTJjQ4NgNrU8Vq2lMHzcO48bh6FHs2YOVK5VIZq7Gj8ehQ/joI7zwQsVpi/LxlBsNqakQwfjxVZe3bYthw/DddygoqDgXlZqK3Fzk5CAvT/8nO7vi7zk5uH1b//f/rHbb8Z62bZGdjYICFBTgzz/rTjRoEH77Tf937sH8fcoVYefO6NcP27ZVWti3L+zskJqq//LsWTz/PA4cQPnDj+zs8NRT+Mc/0KoV3n5b/5TJJqFdO8TEIDgYoaHYtw8TJ2LZMixdauwPdahKSYl+p7iWMb2cOe84KaV5c3z+OYYMwdtvY/Pmala4e6PduoWSEv25QFU4cwZA9QdT3bsDwOXLFb9q1tZo2xZt29b/5UcDNwGgUl3m5iIvD/n51bequ7v+e7kH0yiUK0KRaqaZLiurGLGOHcPw4cjKwuTJGDkSeXn46it8/TWOH8eOHWjTxrRxG4OXF5KTsW4dIiLw22/w9cWLL+KTTxo2ovDu7bvodPj9d/z8M37+Gb/8gtOngXqM6R4euHzZxEmbAH9/vPEGVqxAQgKCgqr+690b7csvMXUq+vRBYCCGD0dAAJo3N3FY03JyAmo4nrp6FRoNunRplPcpPxfaIA3ag6GamPFco3euTn/+OYKC8PLL2LIFwcE4dAgrVigdzlAaDYKDceoUIiNha4t16+DujoULq3lQwl+dPYvBg+HoCD8/9OsHe3uMH6/Okx0ZGVi2DE8/jfbtMWgQZs3Czz+juLjiVEL5mJ6UBMNmRFetqCh064bwcNy+XdtqN26gRQscPYqFCzFiBNq3x3/9F1as0J9/s0C9egFASkrV5Votdu+GiwtatDB9qDtq/23nbl+9KHa/aseOMmxY1YW9e8uAASIiJ0+KRiMjR1Zd4eZNadtWXFxMENDoTpyQJ57Qfy7C3V02b65t5drv3laB2xdvrVkjEyZIly76bVb+x81NQkLkm2/k2jUREQcHmTRJRCQ3V7p1ky5dJDdXvL3F11fZ+GbtzkYTkY0bBZCwsDo2WmGhbNsmERHi5SUaTcV/DldXCQmR+HjLmpu0uFhcXaVNm6qfTv7sMwFk8WKFYvG3vdEoWoSenrJhQ6U/Xbvqi/DrrwWQf/6zmm8cO1YAyc83bVyj2bat4nOQY8bI6dPVrzZ6tACyZk3FktJSCQ4WQD780DRJFZCbe2e41XXoaKUpK99Ozs4SFCSxsdVsrYaO6TqdZGYa8ScwZ0VFkpAgUnmjicj48WJtLfb29R1Pr1yR+HgJCZFOnSoacefQeeLlJRERsnev6HRG+QFMaf16sbaWDh1kyRLZtUuSkiQsTADx9pbCQqVCGbAHU1oq339vmnRNiaJFePeO/Z0/5UW4YIEAsnt3Nd84bZoAcuqUifMaUUmJREeLg4MA0qKFRETI7duVVlDD8fEd+fmyZYvMnCleXmJlVfGL4eDwXvC56Gg5fLi2CXYaOqYvXix2dhIV1ViPJGkyDh+WAQMEkO++q7rR/vxT2rUToMEHFqWlsn+/zJsnvr5y29O34r+ds7O8+KKsWydXrjTuT2FSe/eKm1vFD9W8uUyZouxTYgzYg3nkEQFk/Xrjh2tSFC1CX1+5cKHSHzc3fRHGxgogmzZV840vvCAajRQUmDiv0WVlyYQJ+tNMXbtWmlDNAo6P8/Lkl18kPb3Gwjl9WubPl4cflubNK401Q4fK++/Lvn2i1dbnfRo6pr/1lv6tAgLUcmhYWioffijNmgkgvXrJr7+Ko6O8/HKlddatE0D8/P7G2+TlybZtEhoqLi6V9nRdXSU0VLZta6oPGrt0SbZuld9/r+cvpFEZsAdT/mCmbt2q7myrnLleI9y5UwCZM6fqCiUl0rWr3HuvKRIqIjlZBg7UDxmxsfqFTfr4uJ4zNG7bpl/Bykq8vCQ0VOLjJTe3oe9mwJielCT33KM/Go+KsoTTeLU4fVqGDBFANBoJCTHVTJkZGRIdLaNHS8uWFY1oby8bN1asU+euEv2FAb/tOp1+VuZ33jF2uqbEXIvQXK9Om4JOJ2vXysCBFaNU0z0+rvMenzuTNO7aJVOnyvffy82bpo9565aEhOjHZ39/s96vMFhZmcTGir29ANKpU6UOMh2tVvburbjHpnxD176rZMbTeDZRaWliYyPW1nxCdQVzLUIx06vTpnP3dbCme3xc5z0+KSmyZo2sWSMXLyqV8Y6NG/W3pDo4SGysRT3q4/JlGTNGXzRBQeYwL73I5csi9dhVMqffEItRPpQ++CAPv/WUK8JOneTRR6su9PCQgQMrvjS/q9PKaKLHx03wHp8//9RfdQVk1CilnuXVyOLj9ZeOOnSQ775TOk0V6rwdWmm5ufrLAStWKB3FPDSFxzCZ09VpxTTF4+Mme4/PneZwdKy4UNsUZWfLSy/pe/2xxyQrS+lAVTTBXSUzd+2aTJokW7bUvea33+pPfpjdb4USmkIRUrkmd3zclO/xuXJFnnpKv6WfeKJJDhZJSfqTjuVnes1Rk91VMluLFwsg991Xr9sGAgMFkPHjjR/L7JnxFGtUhb8/Tp3CpUvYuhW//468PKxcadaTPJpqhkZj6NgR69cjPh5OTvjpJ/Tvj+++UzpTvRUUICwMo0cjKwu+vkhNRUiI0pmqVZ/JrKkhQkPxwAM4dQoLFtS98rJlsLfHv/6FTZuMn8y8sQibms6dMWIEHnjADJ+/WJV5z9BYH0FBSE/HmDG4dg3jxuHZZ3HjhtKZ6pKSggcewJIlaN4cUVHYuxf33ad0ppo05V0l82Rjg9hYWFlh4UJkZNSxcvfueO89AAgLQ2GhCdKZLxYhGY2vL1xdsXQpLl6stHz5cmRlYepUhWI1TOfOSExEbCxat0ZCAvr2xY8/Kp2pBkVFmDULAQE4dQqenti/HxERDX7ouUk1/V0lM+Tjg1dfRUkJXn+90tPHqjV9uv4I8qOPTBLObCl9bpYsWlO8x6cGZ87I0KFm9gmEu/zxh/TvL4DY2EhEhBQXKx2oPpro7dBm78YNcXauejduTfbvFysradZMjh41fjJzxSIkI2ty9/jUrPwz6a1aCSCdO8uGDUoHEhERrVaiovRTprm5SXKy0oEaxIJ2lcxKXJwA0q6d/qkstXvtNQFkyBCL+uxsg7AIySQs6DMwmZmVZilTds7GzEzx9zf5lGmNy4J2lcxK+cwEr75a95p3jiC3/19TnhX9b9BInWeRiagynQ6LFmHuXBQX4+mnE8LDOw4ZMsTEGURk2bJliYluP//8ePfu+Oc/MWyYiSM0qsuXkZ4OZ2f07dsEbgRrCk6ehKcniouxfTuGDq1j5R//VTBg6SvdT27HsWNo184kAc2J0k1M1FQdPizPPnsWgJWVVXh4eIEJZ3w9f/788OHDAVhZ2bzzzp8W9RRcajyRkQKIu3v9DrDrfwhpcViERIbTarVRUVHNmjUD4Orqurva2QMaW3x8vJOTE4AOHTp8z6esUs2KiqR3bwHko4/qsfaJE2JnJxqN7Nhh9GRmhkVI9HelpaX179+//NAwNDS0yGjXt/78889nnnmm/FzO6NGjL126ZKQ3Iouxa5doNNKiRf0et1l+CNm3bxO57bjRmPOHjIiaBk9Pz3//+9+RkZEajWbJkiVeXl4HDhxo9HfZvHlz//79v//+ewcHh9jY2E2bNnXu3LnR34UszMMP44UXUFiIN9+sx9rvvovevXHkCBYvNnoyc8KbZYgaza+//jpp0qRjx47Z2NhMnz59/vz55WdN/6bc3NwZM2asWrUKgJ+f39q1a93c3P7+y5JKXL0KDw9kZyM+HkFBda29ezeGDoWdHdLTq5/9zhLxiJCo0fj4+Bw8eDAiIqKsrGzhwoWDBg06dOjQ33zNffv2eXl5rVq1ys7OLioqas+ePWxBapCOHREVhZa2Wqd1McjJqWPthh1CWgqlz80SWaBffvmlZ8+eAGxtbSMjI0sNev5pYWFhRESElZUVgAcffDAjI6PRc5JK6HRy65mXBZC336577StXpG1bASQ+3vjRzAKLkMgo8vPz79SYj49PQ2ssLS3N09MTgI2NTURERLHKbl6gxnf4sNjaipWVpKTUvfLKlQJIp06SnW30YGaARUhkRFu3bu3WrRuA8hObOp2uzm+5+yMZHh4ev/32mwlykirMmCGAeHrWPcGTTie+vgLI1KkmSaYwFiGRceXk5IT853mAvr6+J06cqGXlo0ePDho0CIBGowkJCcnnk2mpEeXnS48eAkh0dN0rN+gIsoljERKZwqZNm7p27QqgZcuW1R4alpWVxcbGtmrVCoCLi8sO9X2omUxh0yYBpHXrqk/8qNZ//3d9jyCbOBYhkYlkZ2ffOTQcMWLE+fPn7/zTuXPnhv1nqtCgoKCbN28qmJMs3NNPCyBjx9a95p0jyJgY48dSEj9HSGRSCQkJb7311rVr1xwcHBYtWhQSEpKQkDBlypTs7GxnZ+fY2NinnnpK6Yxk0S5fhocHcnKQmIjAwDpW3rwZjz+O1q1x9Cjuucck+RTAIiQytatXr77++us//PADgC5duly6dAnA2LFjV65c2b59e4XDkRp89hneeQfdu+PIEdjb17HyCy/A3R2zZqF5c5OEUwCLkEgZCQkJb7zxRt++fdPS0j7++OM7Z02JjE6ng7c3Dh5ERASiopROozwWIZFiLl265OjoeOvWrfL7aIhM58ABDB4MjQYHDuCBB5ROozAWIRGRKr39NpYvh48P9u2Dlaqn22QREhGpUm4u+vRBVhZWrcJrrymdRkksQiIitfrmGzz/PJyckJEBZ+dqVsjPR1oaHB3RuzesrU2ez0RUfThMRKRqzz2HUaNw8ya++qrqP509i8GD4egIPz/06wd7e4wfj/x8JVIaHY8IiYhU7PRppKXh6acrLTx2DMOHIysLkydj5Ejk5eGrr7B9OwYMwI4daNNGmahGwyIkIqLKHn8cmzdjzRpMnKhfotPhlVcQF4cPP8Ts2YqGa3wsQiIiusupU+jVCyNGYMuWSsuzs+HmBgcHnD2rTDCj4TVCIiK6S2oqRDB+fNXlbdti2DCcO4eCAiViGRGLkIiI7nLmDAC4ulbzT927A8DlyybNY3wsQiIiuouTE4DqbxC9ehUaDbp0MXEiY2MREhHRXXr1AoCUlKrLtVrs3g0XF7RoYfpQRsUiJCKiu/j6wtUVS5fi4sVKy5cvR1YWpk5VKJYR8a5RIiKq7IcfMG4cnJwwZw48PVFUhM2bERMDb2/s3g07O6XzNTIWIRER/UVyMiZNQmam/svmzTFpEmJiLPKphCxCIiKqweXLSE+HszP69oWNjdJpjIVFSEREqsabZYiISNVYhEREpGosQiIiUjUWIRERqRqLkIiIVI1FSEREqsYiJCIiVWMREhGRqrEIiYhI1ViERESkaixCIiJSNRYhERGpGouQiIhUjUVIRESqxiIkIiJVYxESEZGqsQiJiEjVWIRERKRqLEIiIlI1FiEREakai5CIiFSNRUhERKrGIiQiIlVjERIRkaqxCImISNVYhEREpGosQiIiUjUWIRERqRqLkIiIVI1FSEREqsYiJCIiVWMREhGRqrEIiYhI1ViERESkaixCIiJSNRYhERGpGouQiIhUjUVIRESqxiIkIiJVYxESEZGqsQiJiEjVWIRERKRqLEIiIlK1/weWGAR2m4HFNgAAAABJRU5ErkJggg==\n", "text/plain": [ "" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "maemols2 = rdmolfiles.MaeMolSupplier(gzip.open(\"test2.maegz\"))\n", "mols2 = [m for m in maemols2]\n", "Draw.MolsToGridImage(mols2)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.6.6" } }, "nbformat": 4, "nbformat_minor": 2 }