From 07be7d9e8c84d281da8944c33121137dcf3d340a Mon Sep 17 00:00:00 2001 From: "Genheden, Samuel" Date: Fri, 11 Oct 2024 15:06:56 +0200 Subject: [PATCH] Route comparison example --- .../Roth 1991 Chiral aux via Claisen.rdf | 2071 +++++++++++++++++ examples/route-comparison/Roth 1991 rac.rdf | 1486 ++++++++++++ examples/route-comparison/US5298627 route.rdf | 1513 ++++++++++++ .../route-comparison/route-comparison.ipynb | 142 ++ 4 files changed, 5212 insertions(+) create mode 100644 examples/route-comparison/Roth 1991 Chiral aux via Claisen.rdf create mode 100644 examples/route-comparison/Roth 1991 rac.rdf create mode 100644 examples/route-comparison/US5298627 route.rdf create mode 100644 examples/route-comparison/route-comparison.ipynb diff --git a/examples/route-comparison/Roth 1991 Chiral aux via Claisen.rdf b/examples/route-comparison/Roth 1991 Chiral aux via Claisen.rdf new file mode 100644 index 0000000..7154647 --- /dev/null +++ b/examples/route-comparison/Roth 1991 Chiral aux via 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+ -3.9296 -1.2235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3575 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0719 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0719 -2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3575 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3569 -2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3569 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0714 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7858 0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0714 -0.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5002 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5002 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2152 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9296 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9296 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2152 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2851 2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8895 1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 + 2 3 1 0 0 + 2 4 2 0 0 + 3 5 1 0 0 + 5 6 1 0 0 + 6 7 2 0 0 + 6 8 1 0 0 + 1 9 2 0 0 + 9 10 1 0 0 + 10 11 2 0 0 + 11 12 1 0 0 + 12 13 2 0 0 + 13 1 1 0 0 + 11 14 1 0 0 + 3 15 1 0 0 + 15 16 2 0 0 + 16 17 1 0 0 + 17 18 2 0 0 + 18 19 1 0 0 + 19 20 2 0 0 + 20 15 1 0 0 + 5 21 1 0 0 + 21 22 1 0 0 + 21 23 2 0 0 + 22 24 1 0 0 + 24 25 2 0 0 + 25 26 1 0 0 + 26 27 2 0 0 + 27 28 1 0 0 + 28 29 2 0 0 + 29 24 1 0 0 + 8 30 1 0 0 + 8 31 1 0 0 +M END diff --git a/examples/route-comparison/route-comparison.ipynb b/examples/route-comparison/route-comparison.ipynb new file mode 100644 index 0000000..4203e76 --- /dev/null +++ b/examples/route-comparison/route-comparison.ipynb @@ -0,0 +1,142 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Route comparison tutorial\n", + "\n", + "This tutorial shows how to read routes from RDF files, assign atom-mapping, and then compute route similarity.\n", + "\n", + "We will use three experimental routes of atovastatin as examples" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "# To use rxnmapper, this assumes your conda and the \n", + "# environments are installed in your home directory - update if necessary\n", + "conda_path = os.path.expanduser(\"~\") + \"/miniconda3\"\n", + "os.environ[\"CONDA_PATH\"] = f\"{conda_path}/bin/\"\n", + "os.environ[\"RXNMAPPER_ENV_PATH\"] = f\"{conda_path}/envs/rxnmapper/\"\n", + "\n", + "import json\n", + "import glob\n", + "\n", + "from rxnutils.routes.readers import read_rdf_file\n", + "from rxnutils.routes.comparison import simple_route_similarity" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We will read each of the RDF files in reverse alphabetical order" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rdf_filenames = glob.glob(\"*.rdf\")\n", + "rdf_filenames.sort(reverse=True)\n", + "len(rdf_filenames)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For each RDF, we will:\n", + "\n", + "* Read the RDF to a `SynthesisRoute` object using `read_rdf_file`\n", + "* Assign atom-mapping with `assign_atom_mapping` (here we will only use `rxnmapper` tool)\n", + "* If this is the 2:nd or 3:rd route, re-map the route to correspond to the 1:st route\n", + "* Save a PNG with the route showing the atom-mapping\n", + "* Save the route in JSON format" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ref_route = None\n", + "routes = []\n", + "for idx, filename in enumerate(rdf_filenames):\n", + " imgfilename = filename.replace(\".rdf\", \".png\")\n", + " print(filename, flush=True)\n", + " route = read_rdf_file(filename)\n", + " route.assign_atom_mapping(only_rxnmapper=True, overwrite=True)\n", + " if idx == 0:\n", + " ref_route = route\n", + " else:\n", + " route.remap(ref_route)\n", + " route.image(show_atom_mapping=True).save(imgfilename)\n", + " with open(filename.replace(\".rdf\", \"_tree.json\"), \"w\") as fileobj:\n", + " json.dump(route.reaction_tree, fileobj, indent=2)\n", + " routes.append(route)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Here is the first route" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "routes[0].image(show_atom_mapping=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we can compute the pairwise route similarity between the three routes" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "simple_route_similarity(routes)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "rxn-env", + "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": "3.10.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +}