{ "cells": [ { "cell_type": "code", "execution_count": 1, "id": "6a7a5d41-e6d7-4efa-a481-3182963ca888", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Collecting gradio_client\n", " Downloading gradio_client-1.3.0-py3-none-any.whl.metadata (7.1 kB)\n", "Requirement already satisfied: fsspec in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from gradio_client) (2024.6.1)\n", "Requirement already satisfied: httpx>=0.24.1 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from gradio_client) (0.27.0)\n", "Collecting huggingface-hub>=0.19.3 (from gradio_client)\n", " Downloading huggingface_hub-0.24.7-py3-none-any.whl.metadata (13 kB)\n", "Requirement already satisfied: packaging in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from gradio_client) (24.1)\n", "Requirement already satisfied: typing-extensions~=4.0 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from gradio_client) (4.12.2)\n", "Requirement already satisfied: websockets<13.0,>=10.0 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from gradio_client) (12.0)\n", "Requirement already satisfied: anyio in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from httpx>=0.24.1->gradio_client) (4.4.0)\n", "Requirement already satisfied: certifi in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from httpx>=0.24.1->gradio_client) (2024.7.4)\n", "Requirement already satisfied: httpcore==1.* in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from httpx>=0.24.1->gradio_client) (1.0.5)\n", "Requirement already satisfied: idna in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from httpx>=0.24.1->gradio_client) (3.7)\n", "Requirement already satisfied: sniffio in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from httpx>=0.24.1->gradio_client) (1.3.1)\n", "Requirement already satisfied: h11<0.15,>=0.13 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from httpcore==1.*->httpx>=0.24.1->gradio_client) (0.14.0)\n", "Requirement already satisfied: filelock in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from huggingface-hub>=0.19.3->gradio_client) (3.15.4)\n", "Requirement already satisfied: pyyaml>=5.1 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from huggingface-hub>=0.19.3->gradio_client) (6.0.1)\n", "Requirement already satisfied: requests in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from huggingface-hub>=0.19.3->gradio_client) (2.32.3)\n", "Requirement already satisfied: tqdm>=4.42.1 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from huggingface-hub>=0.19.3->gradio_client) (4.66.5)\n", "Requirement already satisfied: exceptiongroup>=1.0.2 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from anyio->httpx>=0.24.1->gradio_client) (1.2.2)\n", "Requirement already satisfied: charset-normalizer<4,>=2 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from requests->huggingface-hub>=0.19.3->gradio_client) (3.3.2)\n", "Requirement already satisfied: urllib3<3,>=1.21.1 in /Users/danielkovtun/mamba-m1/envs/pinder/lib/python3.10/site-packages (from requests->huggingface-hub>=0.19.3->gradio_client) (2.2.2)\n", "Downloading gradio_client-1.3.0-py3-none-any.whl (318 kB)\n", "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m318.7/318.7 kB\u001b[0m \u001b[31m3.4 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0ma \u001b[36m0:00:01\u001b[0m\n", "\u001b[?25hDownloading huggingface_hub-0.24.7-py3-none-any.whl (417 kB)\n", "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m417.5/417.5 kB\u001b[0m \u001b[31m11.2 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", "\u001b[?25hInstalling collected packages: huggingface-hub, gradio_client\n", "Successfully installed gradio_client-1.3.0 huggingface-hub-0.24.7\n" ] } ], "source": [ "!pip install gradio_client" ] }, { "cell_type": "code", "execution_count": 5, "id": "2c0171fa-ee2a-40b7-8578-aa8516b4ece9", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Loaded as API: http://localhost:7860/ ✔\n", "/private/var/folders/tt/x223wxwj6dzg3vjjgc_6y5bm0000gn/T/gradio/328e454ac0bf982b2abd88177da33ef6158d0cd32809949938608b942a6aa743/gradio.pdb 1.3538727760314941\n" ] } ], "source": [ "from gradio_client import Client, handle_file\n", "from pathlib import Path\n", "\n", "client = Client(\"http://localhost:7860/\")\n", "result = client.predict(\n", "\t\treceptor_pdb=handle_file('./8i5w_R.pdb'),\n", "\t\tligand_pdb=handle_file('./8i5w_L.pdb'),\n", "\t\treceptor_fasta=None,\n", "\t\tligand_fasta=None,\n", "\t\tapi_name=\"/predict\"\n", ")\n", "output_pdb, runtime = Path(result[0]), result[1]\n", "print(output_pdb, runtime)\n" ] }, { "cell_type": "code", "execution_count": 6, "id": "c530fde1-7f57-4991-a53e-b3855657f9fc", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "(PosixPath('pinder-inference-outputs/gradio.pdb'), True)" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "import shutil\n", "\n", "local_dir = Path(\"./pinder-inference-outputs\")\n", "local_dir.mkdir(exist_ok=True, parents=True)\n", "\n", "output_pdb = Path(shutil.copy(output_pdb, local_dir))\n", "output_pdb, output_pdb.is_file() \n", "\n" ] } ], "metadata": { "kernelspec": { "display_name": "pinder", "language": "python", "name": "pinder" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.10.14" } }, "nbformat": 4, "nbformat_minor": 5 }