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September 7, 2024 06:14
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| { | |
| "cells": [ | |
| { | |
| "cell_type": "code", | |
| "execution_count": 1, | |
| "id": "c5a85fa3-bf24-491f-9ea7-797be9ca4531", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "{\n", | |
| " exactmw: \u001b[33m180.04225\u001b[39m,\n", | |
| " amw: \u001b[33m180.15899\u001b[39m,\n", | |
| " lipinskiHBA: \u001b[33m4\u001b[39m,\n", | |
| " lipinskiHBD: \u001b[33m1\u001b[39m,\n", | |
| " NumRotatableBonds: \u001b[33m2\u001b[39m,\n", | |
| " NumHBD: \u001b[33m1\u001b[39m,\n", | |
| " NumHBA: \u001b[33m3\u001b[39m,\n", | |
| " NumHeavyAtoms: \u001b[33m13\u001b[39m,\n", | |
| " NumAtoms: \u001b[33m21\u001b[39m,\n", | |
| " NumHeteroatoms: \u001b[33m4\u001b[39m,\n", | |
| " NumAmideBonds: \u001b[33m0\u001b[39m,\n", | |
| " FractionCSP3: \u001b[33m0.11111\u001b[39m,\n", | |
| " NumRings: \u001b[33m1\u001b[39m,\n", | |
| " NumAromaticRings: \u001b[33m1\u001b[39m,\n", | |
| " NumAliphaticRings: \u001b[33m0\u001b[39m,\n", | |
| " NumSaturatedRings: \u001b[33m0\u001b[39m,\n", | |
| " NumHeterocycles: \u001b[33m0\u001b[39m,\n", | |
| " NumAromaticHeterocycles: \u001b[33m0\u001b[39m,\n", | |
| " NumSaturatedHeterocycles: \u001b[33m0\u001b[39m,\n", | |
| " NumAliphaticHeterocycles: \u001b[33m0\u001b[39m,\n", | |
| " NumSpiroAtoms: \u001b[33m0\u001b[39m,\n", | |
| " NumBridgeheadAtoms: \u001b[33m0\u001b[39m,\n", | |
| " NumAtomStereoCenters: \u001b[33m0\u001b[39m,\n", | |
| " NumUnspecifiedAtomStereoCenters: \u001b[33m0\u001b[39m,\n", | |
| " labuteASA: \u001b[33m74.75705\u001b[39m,\n", | |
| " tpsa: \u001b[33m63.6\u001b[39m,\n", | |
| " CrippenClogP: \u001b[33m1.3101\u001b[39m,\n", | |
| " CrippenMR: \u001b[33m44.7103\u001b[39m,\n", | |
| " chi0v: \u001b[33m6.98135\u001b[39m,\n", | |
| " chi1v: \u001b[33m3.61745\u001b[39m,\n", | |
| " chi2v: \u001b[33m1.37115\u001b[39m,\n", | |
| " chi3v: \u001b[33m1.37115\u001b[39m,\n", | |
| " chi4v: \u001b[33m0.88717\u001b[39m,\n", | |
| " chi0n: \u001b[33m6.98135\u001b[39m,\n", | |
| " chi1n: \u001b[33m3.61745\u001b[39m,\n", | |
| " chi2n: \u001b[33m1.37115\u001b[39m,\n", | |
| " chi3n: \u001b[33m1.37115\u001b[39m,\n", | |
| " chi4n: \u001b[33m0.88717\u001b[39m,\n", | |
| " hallKierAlpha: \u001b[33m-1.83999\u001b[39m,\n", | |
| " kappa1: \u001b[33m9.2496\u001b[39m,\n", | |
| " kappa2: \u001b[33m3.70925\u001b[39m,\n", | |
| " kappa3: \u001b[33m2.29741\u001b[39m,\n", | |
| " Phi: \u001b[33m2.63916\u001b[39m\n", | |
| "}\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "import initRDKitModule from \"npm:@rdkit/rdkit\";\n", | |
| "\n", | |
| "let rdkit = await initRDKitModule();\n", | |
| "let smiles = \"CC(=O)Oc1ccccc1C(=O)O\";\n", | |
| "let mol = rdkit.get_mol(smiles);\n", | |
| "let descriptors = JSON.parse(mol.get_descriptors());\n", | |
| "console.log(descriptors);" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 2, | |
| "id": "7d61e8cc-f4eb-4624-b4d3-5a8d1afdfb11", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/plain": [ | |
| "\u001b[32m\"CC(=O)Oc1ccccc1C(=O)O\"\u001b[39m" | |
| ] | |
| }, | |
| "execution_count": 2, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "mol.get_smiles()" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 1, | |
| "id": "70cf8fb8-cb61-4d57-b6bb-f17814002226", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/plain": [ | |
| "\u001b[32m\"aspirin\"\u001b[39m" | |
| ] | |
| }, | |
| "execution_count": 1, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "import initRDKitModule from \"npm:@rdkit/rdkit\";\n", | |
| "\n", | |
| "let rdkit = await initRDKitModule();\n", | |
| "let smiles = \"CC(=O)Oc1ccccc1C(=O)O\";\n", | |
| "let mol = rdkit.get_mol(smiles);\n", | |
| "let smarts = \"O=C\";\n", | |
| "let qmol = rdkit.get_qmol(smarts);\n", | |
| "\n", | |
| "let mdetails = {};\n", | |
| "mdetails[\"atoms\"] = [0, 1, 10];\n", | |
| "mdetails[\"explicitMethyl\"] = true;\n", | |
| "mdetails[\"addAtomIndices\"] = true;\n", | |
| "mdetails[\"legend\"] = \"aspirin\";\n", | |
| "\n", | |
| "let mdetails2 = JSON.parse(mol.get_substruct_match(qmol));\n", | |
| "mdetails2[\"highlightColour\"] = [1, 0, 1];\n", | |
| "mdetails2[\"legend\"] = \"aspirin\";\n", | |
| "\n", | |
| "let svg1 = mol.get_svg_with_highlights(JSON.stringify(mdetails));\n", | |
| "let svg2 = mol.get_svg_with_highlights(JSON.stringify(mdetails2));" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 2, | |
| "id": "4aed9ff2-685d-48da-a665-56105dbc8596", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/markdown": [ | |
| "Get ready for **denotebooks**! " | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| } | |
| ], | |
| "source": [ | |
| "import { display } from \"https://deno.land/x/display/mod.ts\";\n", | |
| "\n", | |
| "await display(\n", | |
| " {\n", | |
| " \"text/markdown\":\n", | |
| " \"Get ready for **denotebooks**! \",\n", | |
| " },\n", | |
| " { raw: true },\n", | |
| ");" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 3, | |
| "id": "5aee197f-a14c-42a4-949e-f283f517e30f", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
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| "<!-- END OF HEADER -->\n", | |
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| "' fill='#000000'/>\n", | |
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| "' fill='#000000'/>\n", | |
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| "' fill='#000000'/>\n", | |
| "<path class='legend' d='M 131.7 177.9\n", | |
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| "' fill='#000000'/>\n", | |
| "<path class='legend' d='M 135.9 174.8\n", | |
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| "' fill='#000000'/>\n", | |
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| "' fill='#000000'/>\n", | |
| "</svg>\n" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| } | |
| ], | |
| "source": [ | |
| "await display(\n", | |
| " {\n", | |
| " \"image/svg+xml\":\n", | |
| " svg2,\n", | |
| " },\n", | |
| " { raw: true },\n", | |
| ");" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": null, | |
| "id": "dbc4cf8d-c9dd-49ce-8a66-86db62126dff", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [] | |
| } | |
| ], | |
| "metadata": { | |
| "kernelspec": { | |
| "display_name": "Deno", | |
| "language": "typescript", | |
| "name": "deno" | |
| }, | |
| "language_info": { | |
| "codemirror_mode": "typescript", | |
| "file_extension": ".ts", | |
| "mimetype": "text/x.typescript", | |
| "name": "typescript", | |
| "nbconvert_exporter": "script", | |
| "pygments_lexer": "typescript", | |
| "version": "5.5.2" | |
| } | |
| }, | |
| "nbformat": 4, | |
| "nbformat_minor": 5 | |
| } |
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