greglandrum/github 5422.ipynb

## github 5422.ipynb
{
  "cells": [
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "from rdkit import Chem\nfrom rdkit.Chem import Draw\nfrom rdkit.Chem.Draw import IPythonConsole\nimport rdkit\nprint(rdkit.__version__)",
      "execution_count": 1,
      "outputs": [
        {
          "output_type": "stream",
          "text": "2022.03.4\n",
          "name": "stdout"
        }
      ]
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "m = Chem.MolFromSmarts('[#8&v2&H1:1]-[#6&v4&H0:2](=[#8&v2&H0:3])-[#6&v4&H2:4]-[#6&v4&H2:5]-[#6&v4&H2:6]-[#6&v4&H0:7](=[#8&v2&H0:8])-[#6&v4&H2:9]-[#6&v4&H0:10](=[#8&v2&H0:11])-[#16&v2&H0:12]-[#6&v4&H2:13]-[#6&v4&H2:14]-[#7&v3&H0:15]=[#6&v4&H0:16](-[#8&v2&H1:17])-[#6&v4&H2:18]')\nm",
      "execution_count": 2,
      "outputs": [
        {
          "output_type": "execute_result",
          "execution_count": 2,
          "data": {
            "text/plain": "<rdkit.Chem.rdchem.Mol at 0x27a611439a0>",
            "image/png": 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\n"
          },
          "metadata": {}
        }
      ]
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "patt = Chem.MolFromSmarts('[C:1](=[O:2])-[S]-[C]-[C]-[N]')\nmatch = m.GetSubstructMatch(patt)\nmatch",
      "execution_count": 5,
      "outputs": [
        {
          "output_type": "execute_result",
          "execution_count": 5,
          "data": {
            "text/plain": "(9, 10, 11, 12, 13, 14)"
          },
          "metadata": {}
        }
      ]
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "nmol = Chem.RWMol(m)\nnmol.BeginBatchEdit()\nfor aid in match[2:]:\n    nmol.RemoveAtom(aid)\naid = nmol.AddAtom(Chem.AtomFromSmarts('[At]'))\nnmol.AddBond(match[0],aid,Chem.BondType.SINGLE)\nnmol.CommitBatchEdit()\nChem.MolToSmarts(nmol)",
      "execution_count": 6,
      "outputs": [
        {
          "output_type": "execute_result",
          "execution_count": 6,
          "data": {
            "text/plain": "'[#8&v2&H1:1]-[#6&v4&H0:2](=[#8&v2&H0:3])-[#6&v4&H2:4]-[#6&v4&H2:5]-[#6&v4&H2:6]-[#6&v4&H0:7](=[#8&v2&H0:8])-[#6&v4&H2:9]-[#6&v4&H0:10](=[#8&v2&H0:11])-[#85].[#6&v4&H0:16](-[#8&v2&H1:17])-[#6&v4&H2:18]'"
          },
          "metadata": {}
        }
      ]
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "",
      "execution_count": null,
      "outputs": []
    }
  ],
  "metadata": {
    "kernelspec": {
      "name": "python3",
      "display_name": "Python 3 (ipykernel)",
      "language": "python"
    },
    "toc": {
      "nav_menu": {},
      "number_sections": true,
      "sideBar": true,
      "skip_h1_title": false,
      "base_numbering": 1,
      "title_cell": "Table of Contents",
      "title_sidebar": "Contents",
      "toc_cell": false,
      "toc_position": {},
      "toc_section_display": true,
      "toc_window_display": false
    },
    "language_info": {
      "name": "python",
      "version": "3.9.12",
      "mimetype": "text/x-python",
      "codemirror_mode": {
        "name": "ipython",
        "version": 3
      },
      "pygments_lexer": "ipython3",
      "nbconvert_exporter": "python",
      "file_extension": ".py"
    },
    "gist": {
      "id": "",
      "data": {
        "description": "github 5422.ipynb",
        "public": true
      }
    }
  },
  "nbformat": 4,
  "nbformat_minor": 5
}
	{
	"cells": [
	{
	"metadata": {
	"trusted": true
	},
	"cell_type": "code",
	"source": "from rdkit import Chem\nfrom rdkit.Chem import Draw\nfrom rdkit.Chem.Draw import IPythonConsole\nimport rdkit\nprint(rdkit.__version__)",
	"execution_count": 1,
	"outputs": [
	{
	"output_type": "stream",
	"text": "2022.03.4\n",
	"name": "stdout"
	}
	]
	},
	{
	"metadata": {
	"trusted": true
	},
	"cell_type": "code",
	"source": "m = Chem.MolFromSmarts('[#8&v2&H1:1]-[#6&v4&H0:2](=[#8&v2&H0:3])-[#6&v4&H2:4]-[#6&v4&H2:5]-[#6&v4&H2:6]-[#6&v4&H0:7](=[#8&v2&H0:8])-[#6&v4&H2:9]-[#6&v4&H0:10](=[#8&v2&H0:11])-[#16&v2&H0:12]-[#6&v4&H2:13]-[#6&v4&H2:14]-[#7&v3&H0:15]=[#6&v4&H0:16](-[#8&v2&H1:17])-[#6&v4&H2:18]')\nm",
	"execution_count": 2,
	"outputs": [
	{
	"output_type": "execute_result",
	"execution_count": 2,
	"data": {
	"text/plain": "<rdkit.Chem.rdchem.Mol at 0x27a611439a0>",
	"image/png": 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\n"
	},
	"metadata": {}
	}
	]
	},
	{
	"metadata": {
	"trusted": true
	},
	"cell_type": "code",
	"source": "patt = Chem.MolFromSmarts('[C:1](=[O:2])-[S]-[C]-[C]-[N]')\nmatch = m.GetSubstructMatch(patt)\nmatch",
	"execution_count": 5,
	"outputs": [
	{
	"output_type": "execute_result",
	"execution_count": 5,
	"data": {
	"text/plain": "(9, 10, 11, 12, 13, 14)"
	},
	"metadata": {}
	}
	]
	},
	{
	"metadata": {
	"trusted": true
	},
	"cell_type": "code",
	"source": "nmol = Chem.RWMol(m)\nnmol.BeginBatchEdit()\nfor aid in match[2:]:\n nmol.RemoveAtom(aid)\naid = nmol.AddAtom(Chem.AtomFromSmarts('[At]'))\nnmol.AddBond(match[0],aid,Chem.BondType.SINGLE)\nnmol.CommitBatchEdit()\nChem.MolToSmarts(nmol)",
	"execution_count": 6,
	"outputs": [
	{
	"output_type": "execute_result",
	"execution_count": 6,
	"data": {
	"text/plain": "'[#8&v2&H1:1]-[#6&v4&H0:2](=[#8&v2&H0:3])-[#6&v4&H2:4]-[#6&v4&H2:5]-[#6&v4&H2:6]-[#6&v4&H0:7](=[#8&v2&H0:8])-[#6&v4&H2:9]-[#6&v4&H0:10](=[#8&v2&H0:11])-[#85].[#6&v4&H0:16](-[#8&v2&H1:17])-[#6&v4&H2:18]'"
	},
	"metadata": {}
	}
	]
	},
	{
	"metadata": {
	"trusted": true
	},
	"cell_type": "code",
	"source": "",
	"execution_count": null,
	"outputs": []
	}
	],
	"metadata": {
	"kernelspec": {
	"name": "python3",
	"display_name": "Python 3 (ipykernel)",
	"language": "python"
	},
	"toc": {
	"nav_menu": {},
	"number_sections": true,
	"sideBar": true,
	"skip_h1_title": false,
	"base_numbering": 1,
	"title_cell": "Table of Contents",
	"title_sidebar": "Contents",
	"toc_cell": false,
	"toc_position": {},
	"toc_section_display": true,
	"toc_window_display": false
	},
	"language_info": {
	"name": "python",
	"version": "3.9.12",
	"mimetype": "text/x-python",
	"codemirror_mode": {
	"name": "ipython",
	"version": 3
	},
	"pygments_lexer": "ipython3",
	"nbconvert_exporter": "python",
	"file_extension": ".py"
	},
	"gist": {
	"id": "",
	"data": {
	"description": "github 5422.ipynb",
	"public": true
	}
	}
	},
	"nbformat": 4,
	"nbformat_minor": 5
	}