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{
"cells": [
{
"cell_type": "code",
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"metadata": {},
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"import pandas as pd"
]
},
{
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"execution_count": 2,
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"outputs": [
{
"data": {
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"<div>\n",
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"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>num</th>\n",
" <th>name</th>\n",
" <th>p_np</th>\n",
" <th>smiles</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>1</td>\n",
" <td>Propanolol</td>\n",
" <td>1</td>\n",
" <td>[Cl].CC(C)NCC(O)COc1cccc2ccccc12</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>2</td>\n",
" <td>Terbutylchlorambucil</td>\n",
" <td>1</td>\n",
" <td>C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>3</td>\n",
" <td>40730</td>\n",
" <td>1</td>\n",
" <td>c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>4</td>\n",
" <td>24</td>\n",
" <td>1</td>\n",
" <td>C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>5</td>\n",
" <td>cloxacillin</td>\n",
" <td>1</td>\n",
" <td>Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
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" <tr>\n",
" <th>2045</th>\n",
" <td>2049</td>\n",
" <td>licostinel</td>\n",
" <td>1</td>\n",
" <td>C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2046</th>\n",
" <td>2050</td>\n",
" <td>ademetionine(adenosyl-methionine)</td>\n",
" <td>1</td>\n",
" <td>[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2047</th>\n",
" <td>2051</td>\n",
" <td>mesocarb</td>\n",
" <td>1</td>\n",
" <td>[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2048</th>\n",
" <td>2052</td>\n",
" <td>tofisoline</td>\n",
" <td>1</td>\n",
" <td>C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2049</th>\n",
" <td>2053</td>\n",
" <td>azidamfenicol</td>\n",
" <td>1</td>\n",
" <td>[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>2050 rows × 4 columns</p>\n",
"</div>"
],
"text/plain": [
" num name p_np \\\n",
"0 1 Propanolol 1 \n",
"1 2 Terbutylchlorambucil 1 \n",
"2 3 40730 1 \n",
"3 4 24 1 \n",
"4 5 cloxacillin 1 \n",
"... ... ... ... \n",
"2045 2049 licostinel 1 \n",
"2046 2050 ademetionine(adenosyl-methionine) 1 \n",
"2047 2051 mesocarb 1 \n",
"2048 2052 tofisoline 1 \n",
"2049 2053 azidamfenicol 1 \n",
"\n",
" smiles \n",
"0 [Cl].CC(C)NCC(O)COc1cccc2ccccc12 \n",
"1 C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl \n",
"2 c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO... \n",
"3 C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C \n",
"4 Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)... \n",
"... ... \n",
"2045 C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl \n",
"2046 [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](... \n",
"2047 [O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=... \n",
"2048 C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC... \n",
"2049 [N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]... \n",
"\n",
"[2050 rows x 4 columns]"
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"df= pd.read_csv('BBBP.csv')\n",
"df"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"import numpy as np\n",
"np.savetxt(r'bbbp.txt', df.smiles.values, fmt='%s')"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
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