maeparser.ipynb

{
 "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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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=600x200 at 0x123B57780>"
      ]
     },
     "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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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=600x200 at 0x1252CE7F0>"
      ]
     },
     "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
}