About PyRMD Studio is an open-source GUI suite democratizing AI for drug discovery. It empowers non-experts to run Ligand-Based and Structure-Based Virtual Screening without coding. By using Butina clustering, it prevents data leakage while achieving a 3.3-fold screening speedup over previous versions.
The installation script automates dependency management and system configuration.
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Download the complete PyRMD Studio package and extract it to a directory where you have write permissions.
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Open a terminal window and navigate to the extracted directory.
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Ensure you are logged in as a regular user, not as root.
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Execute the installation script by running the following command:
bash install_pyrmd_studio.sh -
Follow the on-screen prompts. The script will detect if Conda is installed and install Miniconda if necessary. It will then create a dedicated Conda environment for PyRMD Studio. The process typically takes ~10 minutes.
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When prompted, select the user-specific installation. This is the recommended option as it does not require administrator privileges.
A sep-by-step guide on how to use PyRMD Studio is provided inside the Tutorial folder.