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Install VirMolAnalyte V2.0

VirMolAnalyte V2.0 is distributed as a ready-to-run compressed package. The release package already includes the desktop software, built-in molecular databases, model files, documentation assets, and example data needed for a standard first run.

Download

Download VirMolAnalyte V2.0.7z

After extraction, the software and included databases occupy approximately 1.8 GB.

For version updates, release notes, and source files, visit the GitHub repository: spectroai/VirMolAnalyte.

System requirements

Item Recommendation
OS Windows 10/11
RAM 8 GB minimum; 16 GB or more recommended for large-database screening
Display 1920 x 1080 or higher recommended
Storage At least 3 GB free space for extraction, outputs, and exports
Python Not required for the packaged release

Install from the release package

  1. Download VirMolAnalyte_V2.0.7z from the link above.
  2. Extract the archive to a local folder, for example:
D:\Tools\VirMolAnalyte_V2.0\
  1. Open the extracted folder.
  2. Run the VirMolAnalyte executable.
  3. Use Help -> Documentation inside the application to open this user guide.

No separate database download is required for the standard package.

Included databases

The release package includes the built-in natural product databases used by Molecular Analysis -> Load Database.

Database Size
All Database 605,735 NPs
Plant Database 188,478 NPs
Human Database 217,347 NPs
Microbial Database 36,427 NPs

These databases are bundled inside the extracted project folder. You can start screening immediately after launching the application.

Typical extracted layout

The exact folder names may vary slightly between releases, but the package is organized around the desktop application and its toolkit data:

VirMolAnalyte_V2.0/
  VirMolAnalyte-GUI/
    VirMolAnalyte.exe
    Logo.png
  VirMolAnalyte-toolkit/
    Database/
      AllDB.npz
      Plant.npz
      Human.npz
      Microorganism.npz
    GUI_result_files/
    NMR2FP/
    test/
    website/

The application writes outputs to GUI_result_files/.

First run

For a quick test:

  1. Launch VirMolAnalyte.
  2. Open Molecular Analysis.
  3. Use the bundled example Bruker paths already filled in the GUI, or choose your own .../pdata/1 folders.
  4. Click Submit.
  5. Click Merge.
  6. Click Load Database.
  7. Click Start Analysis.

For a guided walkthrough, see Quick Start.

Source / developer install

The packaged release is recommended for most users. Source installation is only needed if you want to modify or develop the software.

pip install -r requirements.txt
python virmol_gui.py

On Windows, RDKit, DGL, and PyTorch may be easier to install with conda or from their official installation instructions before installing the remaining Python dependencies.