Installation

Automated setup is recommended — just run one command! Manual setup is also available if needed.

🪟 Windows Installation

⚠️ IMPORTANT PREREQUISITES

Before running setup.exe, ensure the following:

Anaconda or Miniconda must be installed — Download from Anaconda.com or Miniconda

Accept all permissions in Anaconda Prompt — During Anaconda/Miniconda installation, accept all prompts and click “Yes” for initializing Conda

Initialize Conda system-wide — After installation, open Anaconda Prompt and run: conda init to ensure system-wide initialization

Tip: If you’re unsure whether Conda is properly installed, open “Anaconda Prompt” from your Start Menu. If it opens successfully, you’re ready to proceed!

Option 1: Automated Setup (Recommended!)

Best for: Everyone — no terminal needed!

Download setup.exe from the KAST releases page
Double-click setup.exe in the KAST folder
Wait for the installer to finish (2-3 minutes)

What setup.exe does automatically:

✅ Finds your Anaconda/Miniconda installation
✅ Creates or updates 'ktalysticflow' conda environment
✅ Installs all Python dependencies
✅ Creates desktop shortcut "K-talysticFlow 1.0.0"
✅ Generates run_kast.bat launcher script
✅ Creates Start Menu shortcut

After setup, launch KAST:

🖱️ Click desktop shortcut “K-talysticFlow 1.0.0”, or
🖱️ Find in Start Menu → K-talysticFlow 1.0.0, or
🖱️ Double-click run_kast.bat in the KAST folder

That’s it! KAST runs directly — no terminal, no conda activate needed.

Option 2: Manual Setup

If setup.exe doesn’t work, use the command line:

# Navigate to KAST folder
cd path\to\KAST

# Create environment
conda env create -f environment.yml -y

# Activate
conda activate ktalysticflow

# Run KAST
python main.py

Uninstall KAST (Windows)

To remove KAST environment and all shortcuts:

Download uninstall.exe from the KAST releases page
Double-click uninstall.exe in the KAST folder
Confirm when prompted
Wait for uninstall to complete (1-2 minutes)

What uninstall.exe does automatically:

✅ Lists your Conda environments (verification)
✅ Removes 'ktalysticflow' conda environment
✅ Deletes desktop shortcut "K-talysticFlow 1.0.0"
✅ Removes Start Menu shortcut
✅ Deletes run_kast.bat launcher script

Or uninstall manually:

# Activate environment (if needed)
conda activate ktalysticflow

# Remove environment
conda env remove -n ktalysticflow -y

🐧 Linux Installation

Option 1: Automated Setup (Recommended!) ⚡

Tested on: Ubuntu 20.04 LTS, 22.04 LTS, 24.04 LTS, and other Debian-based distros

Make setup script executable:
```
chmod +x setup.sh
```
Run setup:
```
./setup.sh
```
Wait for environment to be created (3-5 minutes)

What setup.sh does automatically:

✅ Checks if Conda is installed
✅ Creates 'ktalysticflow' conda environment
✅ Installs all Python dependencies
✅ Creates CLI command 'kast' (works from anywhere!)
✅ Creates .desktop shortcut in application menu
✅ Configures libstdc++ compatibility
✅ Suppresses TensorFlow warnings

After setup, launch KAST any of these ways:

Easiest! Open terminal and type: kast
Search for “K-talysticFlow” in your app menu and click
Traditional: conda activate ktalysticflow && python main.py

Update Existing Installation

If you already have KAST installed and want to update packages:

./setup.sh --update

Uninstall KAST

To remove KAST environment and all shortcuts:

./setup.sh --uninstall

Option 2: Manual Setup

If setup.sh doesn’t work:

# Navigate to KAST folder
cd /path/to/KAST

# Create environment
conda env create -f environment.yml

# Activate
conda activate ktalysticflow

# Run KAST
python main.py

⚙️ System Requirements

Requirement	Details
Python	3.9 or higher
Conda	Anaconda or Miniconda
RAM	4GB minimum, 8GB+ recommended
Disk	2-5GB free space
OS	Windows 11+ or Ubuntu 20.04+

✅ Verify Installation

After setup completes, check that everything works:

# Activate environment (if needed)
conda activate ktalysticflow

# Check dependencies
python bin/check_env.py

You should see:

🔍 Checking environment...
Importing 'tensorflow'... [OK]
Importing 'rdkit'... [OK]
...
Success! All dependencies are installed.

🛠️ Troubleshooting Installation

“Conda not found”

Cause: Conda isn’t installed or not in PATH
Fix: Install Anaconda or Miniconda

“setup.exe doesn’t run”

Cause: Windows Defender blocking or wrong location
Fix:
- Ensure setup.exe is in the same folder as environment.yml
- Right-click → Properties → “Unblock” if prompted

“setup.sh permission denied”

Cause: Script not marked as executable
Fix: chmod +x setup.sh then run again

“Environment creation failed”

Cause: Network issue or conflicting packages
Fix: Try manual setup and check Troubleshooting