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October 27, 2020 22:52
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iwatobipen_reactions_and_coordinates
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{ | |
"cells": [ | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "from rdkit import Chem\nfrom rdkit.Chem import AllChem\nfrom rdkit.Chem import rdChemReactions", | |
"execution_count": 1, | |
"outputs": [] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "mol = Chem.AddHs(Chem.MolFromSmiles('c1ccncc1'))", | |
"execution_count": 2, | |
"outputs": [] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "AllChem.EmbedMolecule(mol)", | |
"execution_count": 3, | |
"outputs": [ | |
{ | |
"output_type": "execute_result", | |
"execution_count": 3, | |
"data": { | |
"text/plain": "0" | |
}, | |
"metadata": {} | |
} | |
] | |
}, | |
{ | |
"metadata": {}, | |
"cell_type": "markdown", | |
"source": "If we want to keep the coordinates of the H, we can include it in the reaction:" | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "rxn = rdChemReactions.ReactionFromSmarts('[c:1][#1:2]>>[c:1][F:2]')", | |
"execution_count": 4, | |
"outputs": [] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "ps = rxn.RunReactants((mol,))", | |
"execution_count": 5, | |
"outputs": [] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "om = ps[0][0]\nChem.SanitizeMol(om)", | |
"execution_count": 7, | |
"outputs": [ | |
{ | |
"output_type": "execute_result", | |
"execution_count": 7, | |
"data": { | |
"text/plain": "rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_NONE" | |
}, | |
"metadata": {} | |
} | |
] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "print(Chem.MolToMolBlock(mol))", | |
"execution_count": 10, | |
"outputs": [ | |
{ | |
"output_type": "stream", | |
"text": "\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -0.1044 1.1576 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2030 0.3447 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1017 -1.0368 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1237 -1.5610 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2528 -0.8282 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1362 0.5521 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1931 2.2308 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1800 0.8222 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0157 -1.6087 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2472 -1.2554 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0380 1.1830 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 2 0\n 6 1 1 0\n 1 7 1 0\n 2 8 1 0\n 3 9 1 0\n 5 10 1 0\n 6 11 1 0\nM END\n\n", | |
"name": "stdout" | |
} | |
] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "print(Chem.MolToMolBlock(om))", | |
"execution_count": 11, | |
"outputs": [ | |
{ | |
"output_type": "stream", | |
"text": "\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -0.1044 1.1576 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1931 2.2308 0.0828 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2030 0.3447 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1362 0.5521 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1017 -1.0368 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1800 0.8222 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2528 -0.8282 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0380 1.1830 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1237 -1.5610 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0157 -1.6087 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2472 -1.2554 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 4 1 1 0\n 3 5 1 0\n 3 6 1 0\n 7 4 2 0\n 4 8 1 0\n 5 9 2 0\n 5 10 1 0\n 9 7 1 0\n 7 11 1 0\nM END\n\n", | |
"name": "stdout" | |
} | |
] | |
}, | |
{ | |
"metadata": { | |
"trusted": true | |
}, | |
"cell_type": "code", | |
"source": "", | |
"execution_count": null, | |
"outputs": [] | |
} | |
], | |
"metadata": { | |
"kernelspec": { | |
"name": "python3", | |
"display_name": "Python 3", | |
"language": "python" | |
}, | |
"language_info": { | |
"name": "python", | |
"version": "3.7.2", | |
"mimetype": "text/x-python", | |
"codemirror_mode": { | |
"name": "ipython", | |
"version": 3 | |
}, | |
"pygments_lexer": "ipython3", | |
"nbconvert_exporter": "python", | |
"file_extension": ".py" | |
}, | |
"gist": { | |
"id": "", | |
"data": { | |
"description": "iwatobipen_reactions_and_coordinates", | |
"public": true | |
} | |
} | |
}, | |
"nbformat": 4, | |
"nbformat_minor": 2 | |
} |
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