Created
June 11, 2019 13:55
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{ | |
"cells": [ | |
{ | |
"cell_type": "code", | |
"execution_count": 1, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"import ipymol\n", | |
"from psikit import Psikit\n", | |
"from rdkit import Chem\n", | |
"from rdkit.Chem import AllChem" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 2, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"pk = Psikit()\n", | |
"v = ipymol.viewer\n", | |
"v.start()" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 3, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"pk.read_from_smiles('CC(=O)O')" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 4, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"text/plain": [ | |
"-227.7931616744443" | |
] | |
}, | |
"execution_count": 4, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"pk.energy()" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 5, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"name": "stdout", | |
"output_type": "stream", | |
"text": [ | |
"Done!\n" | |
] | |
} | |
], | |
"source": [ | |
"pk.getMOview()" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 6, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"name": "stdout", | |
"output_type": "stream", | |
"text": [ | |
"finished !\n" | |
] | |
} | |
], | |
"source": [ | |
"pk.view_on_pymol(target='ESP')" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 7, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"name": "stdout", | |
"output_type": "stream", | |
"text": [ | |
"finished !\n" | |
] | |
} | |
], | |
"source": [ | |
"pk.view_on_pymol(target='DUAL', maprange=0.001)" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 8, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"name": "stdout", | |
"output_type": "stream", | |
"text": [ | |
"finished !\n" | |
] | |
} | |
], | |
"source": [ | |
"pk.view_on_pymol('FRONTIER')" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 15, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"pk.psi4.cubeprop(pk.wfn)" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 22, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"text/plain": [ | |
"['Psi_a_5_1-A\"_HOMO.cube', 'Psi_a_12_12-A_HOMO.cube']" | |
] | |
}, | |
"execution_count": 22, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"glob.glob('Psi_a_*_HOMO.cube')" | |
] | |
} | |
], | |
"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": "3.6.8" | |
} | |
}, | |
"nbformat": 4, | |
"nbformat_minor": 2 | |
} |
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