MolPropPredTool

MolPropPredTool V0.1

Prerequisites

• Python 3.10
• Python Dependencies :
  • numpy
  • deepchem
  • matplotlib==3.3.4
  • pandas==1.1.5
  • rdkit_pypi
  • scikit_learn
  • torch
  • tensorflow

Installation :

It is recommended to use a Virtual Environment to install the dependencies. You may require administrator privileges to install the Virtual Environment. Installation instructions have been tested on Ubuntu, but should also work on other Linux based operating systems and MacOS.

1. Install virtualenv with pip install virtualenv.
2. Create the virtual environment with virtualenv venv.
3. Activate the virtual environment with source venv/bin/activate.
4. Install the dependencies in the virtual environment with pip install -r requirements.txt.
5. Type deactivate to deactivate the Virutal Environment once you are done.

or run the following

pip install virtualenv
virtualenv venv
source venv/bin/activate
pip install -r requirements.txt

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MolPropPredTool Usage :

python3 main.py <SMILE-string>