{"id":44029435,"url":"https://github.com/ncats/ncats-adme","last_synced_at":"2026-02-07T18:38:22.216Z","repository":{"id":37564913,"uuid":"271030437","full_name":"ncats/ncats-adme","owner":"ncats","description":"The source code for ADME@NCATS application that hosts prediction models for ADME properties. 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To use the application locally, you can either use [Git](https://git-scm.com/) to clone the respository, or you can simply download a ZIP file (by clicking the green \"Code\" button on the top right corner) and then unzip it. The next steps are described below.\n\nIf you use Git to clone this repository, please use the --recursive flag:\n\n`git clone --recursive https://github.com/ncats/ncats-adme.git`\n\nIf you download the application, you also need to download and unzip [chemprop](https://github.com/chemprop/chemprop/tree/cd55a9f12478aef69917bbd044603d6512173306), but make sure to unzip the contents of chemprop inside the `server` folder so the the ncats-adme folder/file structure looks something like this:\n\n- ncats-adme\n  - client\n  - server\n    - chemprop\n      - chemprop\n      - docs\n      - scripts\n      - ...\n\nModels will be loaded from NCATS servers so you will need access to the internet when you first run the application. Alternatively, if you want to download the models, the files are available as follows:\n\n- [Human Liver Microsomal Stability](https://opendata.ncats.nih.gov/public/adme/models/current/static/hlm/)\n- [Rat Liver Microsomal Stability](https://opendata.ncats.nih.gov/public/adme/models/current/biweekly/rlm/)\n- [PAMPA 7.4 Permeability](https://opendata.ncats.nih.gov/public/adme/models/current/biweekly/pampa/)\n- [PAMPA 5.0 Permeability](https://opendata.ncats.nih.gov/public/adme/models/current/static/pampa50/)\n- [PAMPA-BBB Permeability](https://opendata.ncats.nih.gov/public/adme/models/current/static/pampabbb/)\n- [Solubility](https://opendata.ncats.nih.gov/public/adme/models/current/biweekly/solubility/)\n- [Human Liver Cytosol Stability](https://opendata.ncats.nih.gov/public/adme/models/current/static/liver_cytosol/)\n- [CYP450 isozymes - CYP2C9, CYP2D6, CYP3A4](https://opendata.ncats.nih.gov/public/adme/models/current/static/cyp450/)\n\n## Installing required software\n\n1. Install [anaconda or miniconda](https://docs.conda.io/projects/continuumio-conda/en/latest/user-guide/install/index.html#)\n\nPython is also required but it is included with either installation of conda or miniconda.\n\n## Setting up the environment\n\nYou only have complete these steps one time.\n\n1. Open your terminal\n  - If you're on Windows, open Anaconda Prompt (window -\u003e Anaconda3 -\u003e Anaconda Prompt)\n  - If you're on Mac or Linux, open your Terminal\n2. Change the working directory ([windows](https://www.digitalcitizen.life/command-prompt-how-use-basic-commands) or [Mac and Linux](https://www.geeksforgeeks.org/cd-command-in-linux-with-examples/)) to where you have `ncats-adme` and then go (CD one more time) into the `server` directory\n3. Create environment\n  - For Windows and Linux machines\n    1. Type `conda env create --prefix ./env -f environment.yml` and hit Enter\n    2. Wait several minutes for the envitonment to be created\n    3. For Windows machines only, type `pip install typed-argument-parser` and hit Enter\n  - For Mac machines\n    1. Type `conda env create --prefix ./env -f environment_mac.yml` and hit Enter\n    2. Wait several minutes for the envitonment to be created\n\n## Running the application\n\n1. If you're doing this immediately after completing the steps above, skip to step 4\n2. Open your terminal\n  - If you're on Windows, open Anaconda Prompt (window -\u003e Anaconda3 -\u003e Anaconda Prompt)\n  - If you're on Mac or Linux, open your terminal\n3. Change the working directory ([windows](https://www.digitalcitizen.life/command-prompt-how-use-basic-commands) or [Mac and Linux](https://www.geeksforgeeks.org/cd-command-in-linux-with-examples/)) to where you have ADME_RLM and then go into the server directory\n4. Type `conda activate ./env` and hit Enter\n5. Type `python app.py` and hit Enter\n6. Open Chrome or Firefox and browse to `http://127.0.0.1:5000/`\n7. To close the application, hit `Ctrl + c` or `Cmd + c` in the Terminal and then type `conda deactivate` and hit Enter to close the conda environment\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fncats%2Fncats-adme","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fncats%2Fncats-adme","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fncats%2Fncats-adme/lists"}