- Select desired columns from dataset
- Remove columns with NaN values
- Filter molecules with undesired atoms
- Standardize Smiles
- Remove duplicates
-
Install Python3-tk and python3-dev with the command:
sudo apt install python3-dev python3-tk -
Clone the repo using the following command:
git clone git@github.com:Takaogahara/molproc.git -
Create and activate your
virtualenvwith Python, for example as described here. -
Install required libraries using:
python -m pip install -r requirements.txt
With all parameters configured correctly and with the virtualenv activated, you can proceed to the execution.
From the root folder, open the terminal and run:
streamlit run run.py