Molecular Dataset Processing

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Latest version: 0.0.4

Features of this package

• Select desired columns from dataset
• Remove columns with NaN values
• Filter molecules with undesired atoms
• Standardize Smiles
• Remove duplicates

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⚙️ Installation

1. Install Python3-tk and python3-dev with the command:

   sudo apt install python3-dev python3-tk

2. Clone the repo using the following command:

   git clone [email protected]:Takaogahara/molproc.git

3. Create and activate your virtualenv with Python, for example as described here.

4. Install required libraries using:

   python -m pip install -r requirements.txt

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🔎 Usage

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