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wjm41
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Replaced slider with dropdown menu
1 parent f4f3ed6 commit 1f9c8ac

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Lines changed: 81 additions & 274 deletions

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‎example_multiple_columns.ipynb‎

Lines changed: 13 additions & 234 deletions
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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},
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{
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"cell_type": "code",
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"execution_count": 2,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/html": [
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"<div>\n",
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"<style scoped>\n",
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" .dataframe tbody tr th:only-of-type {\n",
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" vertical-align: middle;\n",
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" }\n",
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"\n",
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" .dataframe tbody tr th {\n",
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" vertical-align: top;\n",
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" }\n",
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"\n",
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" .dataframe thead th {\n",
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" text-align: right;\n",
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" }\n",
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"</style>\n",
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"<table border=\"1\" class=\"dataframe\">\n",
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" <thead>\n",
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" <tr style=\"text-align: right;\">\n",
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" <th></th>\n",
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" <th>Aryl_halide_SMILES</th>\n",
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" <th>Additive_SMILES</th>\n",
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" <th>Base_SMILES</th>\n",
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" <th>Ligand_SMILES</th>\n",
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" <th>yield</th>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>entry</th>\n",
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" <th></th>\n",
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" <th></th>\n",
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" <th></th>\n",
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" <th></th>\n",
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" <th></th>\n",
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" </tr>\n",
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" </thead>\n",
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" <tbody>\n",
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" <tr>\n",
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" <th>49</th>\n",
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" <td>FC(F)(F)c1ccc(Cl)cc1</td>\n",
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" <td>o1nccc1c2ccccc2</td>\n",
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" <td>CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC</td>\n",
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" <td>CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)...</td>\n",
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" <td>10.657812</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>50</th>\n",
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" <td>FC(F)(F)c1ccc(Br)cc1</td>\n",
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" <td>o1nccc1c2ccccc2</td>\n",
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" <td>CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC</td>\n",
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" <td>CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)...</td>\n",
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" <td>14.747896</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>51</th>\n",
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" <td>FC(F)(F)c1ccc(I)cc1</td>\n",
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" <td>o1nccc1c2ccccc2</td>\n",
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" <td>CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC</td>\n",
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" <td>CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)...</td>\n",
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" <td>18.278686</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>52</th>\n",
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" <td>COc1ccc(Cl)cc1</td>\n",
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" <td>o1nccc1c2ccccc2</td>\n",
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" <td>CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC</td>\n",
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" <td>CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)...</td>\n",
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" <td>2.475058</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>53</th>\n",
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" <td>COc1ccc(Br)cc1</td>\n",
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" <td>o1nccc1c2ccccc2</td>\n",
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" <td>CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC</td>\n",
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" <td>CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)...</td>\n",
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" <td>6.119058</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>...</th>\n",
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" <td>...</td>\n",
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" <td>...</td>\n",
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" <td>...</td>\n",
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" <td>...</td>\n",
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" <td>...</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>4603</th>\n",
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" <td>Brc1ccccn1</td>\n",
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" <td>COC(=O)c1cc(on1)c2sccc2</td>\n",
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" <td>CN1CCCN2CCCN=C12</td>\n",
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" <td>CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5...</td>\n",
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" <td>57.426670</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>4604</th>\n",
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" <td>Ic1ccccn1</td>\n",
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" <td>COC(=O)c1cc(on1)c2sccc2</td>\n",
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" <td>CN1CCCN2CCCN=C12</td>\n",
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" <td>CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5...</td>\n",
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" <td>86.233157</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>4605</th>\n",
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" <td>Clc1cccnc1</td>\n",
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" <td>COC(=O)c1cc(on1)c2sccc2</td>\n",
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" <td>CN1CCCN2CCCN=C12</td>\n",
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" <td>CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5...</td>\n",
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" <td>1.440081</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>4606</th>\n",
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" <td>Brc1cccnc1</td>\n",
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" <td>COC(=O)c1cc(on1)c2sccc2</td>\n",
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" <td>CN1CCCN2CCCN=C12</td>\n",
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" <td>CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5...</td>\n",
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" <td>43.538365</td>\n",
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" </tr>\n",
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" <tr>\n",
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" <th>4607</th>\n",
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" <td>Ic1cccnc1</td>\n",
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" <td>COC(=O)c1cc(on1)c2sccc2</td>\n",
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" <td>CN1CCCN2CCCN=C12</td>\n",
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" <td>CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5...</td>\n",
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" <td>69.795902</td>\n",
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" </tr>\n",
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" </tbody>\n",
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"</table>\n",
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"<p>3955 rows × 5 columns</p>\n",
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"</div>"
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],
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"text/plain": [
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" Aryl_halide_SMILES Additive_SMILES \\\n",
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"entry \n",
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"49 FC(F)(F)c1ccc(Cl)cc1 o1nccc1c2ccccc2 \n",
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"50 FC(F)(F)c1ccc(Br)cc1 o1nccc1c2ccccc2 \n",
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"51 FC(F)(F)c1ccc(I)cc1 o1nccc1c2ccccc2 \n",
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"52 COc1ccc(Cl)cc1 o1nccc1c2ccccc2 \n",
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"53 COc1ccc(Br)cc1 o1nccc1c2ccccc2 \n",
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"... ... ... \n",
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"4603 Brc1ccccn1 COC(=O)c1cc(on1)c2sccc2 \n",
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"4604 Ic1ccccn1 COC(=O)c1cc(on1)c2sccc2 \n",
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"4605 Clc1cccnc1 COC(=O)c1cc(on1)c2sccc2 \n",
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"4606 Brc1cccnc1 COC(=O)c1cc(on1)c2sccc2 \n",
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"4607 Ic1cccnc1 COC(=O)c1cc(on1)c2sccc2 \n",
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"\n",
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" Base_SMILES \\\n",
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"entry \n",
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"49 CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC \n",
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"50 CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC \n",
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"51 CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC \n",
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"52 CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC \n",
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"53 CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC \n",
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"... ... \n",
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"4603 CN1CCCN2CCCN=C12 \n",
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"4604 CN1CCCN2CCCN=C12 \n",
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"4605 CN1CCCN2CCCN=C12 \n",
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"4606 CN1CCCN2CCCN=C12 \n",
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"4607 CN1CCCN2CCCN=C12 \n",
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"\n",
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" Ligand_SMILES yield \n",
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"entry \n",
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"49 CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)... 10.657812 \n",
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"50 CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)... 14.747896 \n",
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"51 CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)... 18.278686 \n",
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"52 CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)... 2.475058 \n",
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"53 CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)... 6.119058 \n",
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"... ... ... \n",
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"4603 CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5... 57.426670 \n",
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"4604 CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5... 86.233157 \n",
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"4605 CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5... 1.440081 \n",
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"4606 CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5... 43.538365 \n",
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"4607 CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5... 69.795902 \n",
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"\n",
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"[3955 rows x 5 columns]"
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"execution_count": 2,
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"metadata": {},
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"output_type": "execute_result"
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],
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"outputs": [],
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"source": [
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"df = pd.read_csv('https://raw.githubusercontent.com/b-shields/edbo/master/experiments/data/aryl_amination/experiment_index.csv',\n",
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" index_col=0)\n",
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"text/plain": [
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"RandomForestRegressor()"
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"outputs": [],
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"source": [
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"model = RandomForestRegressor()\n",
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"model.fit(X_train, Y_train)"
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"cell_type": "markdown",
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"source": [
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"Now we can use molplotly to see all the components corresponding to each point in the scatter plot!"
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"Now we can use molplotly to see all the components corresponding to each point in the scatter plot! Select the SMILES columns you'd like to plot by choosing from the dropdown menu :)"
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"\n",
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" <iframe\n",
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" width=\"100%\"\n",
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" src=\"http://127.0.0.1:8751/\"\n",
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"outputs": [],
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"source": [
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"fig_scatter = px.scatter(df_test,\n",
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" x=\"yield\",\n",
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"# change the arguments here to run the dash app on an external server and/or change the size of the app!\n",
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"app_scatter.run_server(mode='inline', port=8751, height=1000)\n"
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"cell_type": "markdown",
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"source": [
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"Now changing the slider value changes which column is used for displaying the structure of the molecule."
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"metadata": {
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.9.7"
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"version": "3.10.0"
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"orig_nbformat": 4
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