Created
August 13, 2019 15:23
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{ | |
"cells": [ | |
{ | |
"cell_type": "code", | |
"execution_count": 1, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"from rdkit.Chem import Draw, AllChem as Chem # 面倒なのでAllChem\n", | |
"from IPython.display import SVG" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 2, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"data = [\n", | |
" 'c1ccccc1',\n", | |
" 'c1cnccc1',\n", | |
" 'c1cnccc1CCC',\n", | |
" 'c1cnccc1NCC',\n", | |
" 'CCCCCCCNCCCCC',\n", | |
"]" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 3, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"def create_mol(smi):\n", | |
" mol = Chem.MolFromSmiles(smi)\n", | |
" Chem.Compute2DCoords(mol)\n", | |
" return mol\n", | |
"\n", | |
"mols = [create_mol(smi) for smi in data]" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 4, | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"def draw(font_size=None, legend_size=None):\n", | |
" drawer = Draw.MolDraw2DSVG(900, 600, 300, 300) # 引数を4つ指定すると、キャンバスのサイズx, y、1つの分子のサイズx, yの順になる\n", | |
" if font_size is not None:\n", | |
" drawer.SetFontSize(font_size) # 原子とかのフォントサイズはSetFontSizeで指定できる。\n", | |
" \n", | |
" if legend_size is not None:\n", | |
" opts = drawer.drawOptions()\n", | |
" opts.legendFontSize = legend_size # ラベルのサイズはこっち。\n", | |
" \n", | |
" drawer.DrawMolecules(mols, legends=list(map(str, range(1, len(mols) + 1)))) # DrawMoleculesを使用するとグリッド状に\n", | |
" drawer.FinishDrawing()\n", | |
" return SVG(drawer.GetDrawingText())" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 5, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"image/svg+xml": [ | |
"<svg baseProfile=\"full\" height=\"600px\" version=\"1.1\" width=\"900px\" xml:space=\"preserve\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n", | |
"<!-- END OF HEADER -->\n", | |
"<rect height=\"600\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"900\" x=\"0\" y=\"0\"> </rect>\n", | |
"<path class=\"bond-0\" d=\"M 176.243,149.421 163.122,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 169.729,150.206 160.544,166.115\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 176.243,149.421 163.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 163.122,172.148 136.878,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 136.878,172.148 123.757,149.421\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 139.456,166.115 130.271,150.206\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 123.757,149.421 136.878,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 136.878,126.694 163.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 140.815,131.942 159.185,131.942\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"145.995\" y=\"288\"><tspan>1</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 476.243,149.421 463.122,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 469.729,150.206 460.544,166.115\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 476.243,149.421 463.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 463.122,172.148 451.896,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 451.896,172.148 440.669,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 434.353,167.775 429.055,158.598\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 429.055,158.598 423.757,149.421\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 437.309,162.397 433.6,155.973\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 433.6,155.973 429.892,149.55\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 423.757,149.421 436.878,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 436.878,126.694 463.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 440.815,131.942 459.185,131.942\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"433.087\" y=\"176.522\"><tspan>N</tspan></text>\n", | |
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"445.995\" y=\"288\"><tspan>2</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 744.239,169.003 718.732,175.176\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 739.178,164.827 721.324,169.149\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-8\" d=\"M 744.239,169.003 751.646,143.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 718.732,175.176 711.578,167.665\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 711.578,167.665 704.424,160.154\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 701.919,151.8 704.979,141.399\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 704.979,141.399 708.039,130.997\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 707.873,150.161 710.015,142.88\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 710.015,142.88 712.157,135.599\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 708.039,130.997 733.546,124.824\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 733.546,124.824 751.646,143.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 732.461,131.294 745.13,144.596\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 751.646,143.826 777.153,137.653\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 777.153,137.653 795.253,156.655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 795.253,156.655 820.759,150.482\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"696.842\" y=\"160.547\"><tspan>N</tspan></text>\n", | |
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"745.995\" y=\"288\"><tspan>3</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 144.239,469.003 118.732,475.176\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 139.178,464.827 121.324,469.149\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-8\" d=\"M 144.239,469.003 151.646,443.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 118.732,475.176 111.578,467.665\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 111.578,467.665 104.424,460.154\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 101.919,451.8 104.979,441.399\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 104.979,441.399 108.039,430.997\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 107.873,450.161 110.015,442.88\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 110.015,442.88 112.157,435.599\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 108.039,430.997 133.546,424.824\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 133.546,424.824 151.646,443.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 132.461,431.294 145.13,444.596\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 151.646,443.826 160.608,441.657\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 160.608,441.657 169.571,439.488\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 181.319,442.027 188.286,449.341\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 188.286,449.341 195.253,456.655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 195.253,456.655 220.759,450.482\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"96.8415\" y=\"460.547\"><tspan>N</tspan></text>\n", | |
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"169.571\" y=\"442.027\"><tspan>NH</tspan></text>\n", | |
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"145.995\" y=\"588\"><tspan>4</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 313.636,455.477 336.364,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 336.364,442.356 359.091,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 359.091,455.477 381.818,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 381.818,442.356 404.545,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 404.545,455.477 427.273,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 427.273,442.356 450,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 450,455.477 457.576,451.103\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 457.576,451.103 465.152,446.729\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 480.303,446.729 487.879,451.103\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 487.879,451.103 495.455,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-8\" d=\"M 495.455,455.477 518.182,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-9\" d=\"M 518.182,442.356 540.909,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-10\" d=\"M 540.909,455.477 563.636,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-11\" d=\"M 563.636,442.356 586.364,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"465.145\" y=\"446.729\"><tspan>NH</tspan></text>\n", | |
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"445.995\" y=\"588\"><tspan>5</tspan></text>\n", | |
"</svg>" | |
], | |
"text/plain": [ | |
"<IPython.core.display.SVG object>" | |
] | |
}, | |
"execution_count": 5, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"# SetFontSizeを指定しない時\n", | |
"draw()" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 6, | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"image/svg+xml": [ | |
"<svg baseProfile=\"full\" height=\"600px\" version=\"1.1\" width=\"900px\" xml:space=\"preserve\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n", | |
"<!-- END OF HEADER -->\n", | |
"<rect height=\"600\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"900\" x=\"0\" y=\"0\"> </rect>\n", | |
"<path class=\"bond-0\" d=\"M 176.243,149.421 163.122,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 169.729,150.206 160.544,166.115\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 176.243,149.421 163.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 163.122,172.148 136.878,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 136.878,172.148 123.757,149.421\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 139.456,166.115 130.271,150.206\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 123.757,149.421 136.878,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 136.878,126.694 163.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 140.815,131.942 159.185,131.942\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:20px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"143.325\" y=\"292\"><tspan>1</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 476.243,149.421 463.122,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 469.729,150.206 460.544,166.115\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 476.243,149.421 463.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 463.122,172.148 453.791,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 453.791,172.148 444.46,172.148\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 431.828,163.401 427.792,156.411\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 427.792,156.411 423.757,149.421\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 435.163,158.679 432.338,153.787\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 432.338,153.787 429.513,148.894\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 423.757,149.421 436.878,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 436.878,126.694 463.122,126.694\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 440.815,131.942 459.185,131.942\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"429.296\" y=\"180.896\"><tspan>N</tspan></text>\n", | |
"<text style=\"font-size:20px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"443.325\" y=\"292\"><tspan>2</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 744.239,169.003 718.732,175.176\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 739.178,164.827 721.324,169.149\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-8\" d=\"M 744.239,169.003 751.646,143.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 718.732,175.176 713.474,169.655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 713.474,169.655 708.215,164.134\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 703.206,147.426 705.623,139.212\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 705.623,139.212 708.039,130.997\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 708.966,146.443 710.658,140.693\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 710.658,140.693 712.35,134.943\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 708.039,130.997 733.546,124.824\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 733.546,124.824 751.646,143.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 732.461,131.294 745.13,144.596\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 751.646,143.826 777.153,137.653\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 777.153,137.653 795.253,156.655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 795.253,156.655 820.759,150.482\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"693.051\" y=\"164.921\"><tspan>N</tspan></text>\n", | |
"<text style=\"font-size:20px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"743.325\" y=\"292\"><tspan>3</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 144.239,469.003 118.732,475.176\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-0\" d=\"M 139.178,464.827 121.324,469.149\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-8\" d=\"M 144.239,469.003 151.646,443.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 118.732,475.176 113.474,469.655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 113.474,469.655 108.215,464.134\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 103.206,447.426 105.623,439.212\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 105.623,439.212 108.039,430.997\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 108.966,446.443 110.658,440.693\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 110.658,440.693 112.35,434.943\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 108.039,430.997 133.546,424.824\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 133.546,424.824 151.646,443.826\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 132.461,431.294 145.13,444.596\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 151.646,443.826 156.817,442.575\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 156.817,442.575 161.989,441.323\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 185.485,446.4 190.369,451.528\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 190.369,451.528 195.253,456.655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 195.253,456.655 220.759,450.482\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"93.0505\" y=\"464.921\"><tspan>N</tspan></text>\n", | |
"<text style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"161.989\" y=\"446.4\"><tspan>NH</tspan></text>\n", | |
"<text style=\"font-size:20px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"143.325\" y=\"592\"><tspan>4</tspan></text>\n", | |
"<path class=\"bond-0\" d=\"M 313.636,455.477 336.364,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-1\" d=\"M 336.364,442.356 359.091,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-2\" d=\"M 359.091,455.477 381.818,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-3\" d=\"M 381.818,442.356 404.545,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-4\" d=\"M 404.545,455.477 427.273,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-5\" d=\"M 427.273,442.356 450,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 450,455.477 453.788,453.29\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-6\" d=\"M 453.788,453.29 457.576,451.103\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 487.879,451.103 491.667,453.29\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-7\" d=\"M 491.667,453.29 495.455,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-8\" d=\"M 495.455,455.477 518.182,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-9\" d=\"M 518.182,442.356 540.909,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-10\" d=\"M 540.909,455.477 563.636,442.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<path class=\"bond-11\" d=\"M 563.636,442.356 586.364,455.477\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n", | |
"<text style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"457.563\" y=\"451.103\"><tspan>NH</tspan></text>\n", | |
"<text style=\"font-size:20px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"443.325\" y=\"592\"><tspan>5</tspan></text>\n", | |
"</svg>" | |
], | |
"text/plain": [ | |
"<IPython.core.display.SVG object>" | |
] | |
}, | |
"execution_count": 6, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"# 指定した時\n", | |
"draw(1, 20)" | |
] | |
} | |
], | |
"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": "3.7.3" | |
} | |
}, | |
"nbformat": 4, | |
"nbformat_minor": 2 | |
} |
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