reinvent-transfer-learning

Train REINVENT's model generate 3d similar molecules.

Getting Started

To create a dev environment using env.yml and conda run the following command:

conda env create -f env.yml

To update already create env run the following command:

conda env update -f env.yml

Make sure you are in the correct directory before running this command.

To activate the env (reinvent-transfer-learning) run the following command:

conda activate reinvent-transfer-learning

If it ran successfully then you will see (reinvent-transfer-learning) at the beginning of each line in your terminal

To start the notebook run the following command:

jupyter notebook 

Make sure you have activated

Troubleshoot

While opening a notebook (*.ipynb) file, getting 500: internal server error

This usually happens when you have an outdated version of nbconvert package. To solve the error, open your terminal and update the package by running the following command:

pip install --upgrade nbconvert