This repository contains the code for the application ADME@NCATS which hosts QSAR models for different ADME endpoints. To use the application locally, you can either use Git 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.
If you use Git to clone this repository, please use the --recursive flag:
git clone --recursive https://github.com/ncats/ncats-adme.git
If you download the application, you also need to download and unzip chemprop, 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:
Models 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:
Python is also required but it is included with either installation of conda or miniconda.
You only have complete these steps one time.
ncats-adme
and then go (CD one more time) into the server
directoryconda env create --prefix ./env -f environment.yml
and hit Enterpip install typed-argument-parser
and hit Enterconda env create --prefix ./env -f environment_mac.yml
and hit Enterconda activate ./env
and hit Enterpython app.py
and hit Enterhttp://127.0.0.1:5000/
Ctrl + c
or Cmd + c
in the Terminal and then type conda deactivate
and hit Enter to close the conda environment