Installation for Windows

Installation Guide for Windows

This document provides instructions for installing the GUI software moleditpy in a stable execution environment using the package manager Conda.

This procedure is designed to ensure library compatibility, which can often be an issue with GUI applications, by replicating the development environment and required library versions as closely as possible.

Prerequisites

• Anaconda or Miniconda must be installed on your PC.

⚠️ Notice Regarding Python 3.14 Installation Issues

Users attempting to install this project with Python 3.14 may encounter installation failures.

The Reason

The issue stems from a specific dependency conflict. A package this project depends on requires an older version of NumPy (e.g., numpy<2.0). However, no pre-compiled binary packages (wheels) are available for these older NumPy versions on Python 3.14.

Consequently, pip attempts to build this older NumPy from source. This process requires a C/C++ compiler (like Visual Studio Build Tools on Windows) and will fail on most standard user environments, leading to a compilation error.

Recommendation

To avoid this compilation issue, we strongly recommend using Python 3.11-3.13 for this project.

Step 1: Create and Activate a New Conda Environment

First, create a clean virtual environment dedicated to moleditpy.

1. Open the Conda Prompt
   Find and launch "Anaconda Prompt" or "Miniconda Prompt" from the Windows Start Menu.

2. Create a New Environment
   Create an environment named moleditpy-env specifying a compatible Python version (e.g., 3.12).

   conda create -n moleditpy-env python=3.12

   • If prompted with Proceed ([y]/n)?, type y and press Enter.

3. Activate the Created Environment
   All subsequent operations will be performed within this new environment.

   conda activate moleditpy-env

   Confirm that the command prompt line now starts with (moleditpy-env).

Step 2: Install moleditpy

With all the necessary dependencies in place, install moleditpy itself using pip.

1. Install moleditpy with pip
   Run the following command in the activated conda environment.

   pip install moleditpy

   If you want to install specific versions that are confirmed to be compatible, run this command:

   pip install numpy==2.3.3 openbabel-wheel==3.1.1.22 PyQt6==6.9.1 QtPy==2.4.3 rdkit==2025.3.6 vtk==9.5.2 pyvista==0.46.3 pyvistaqt==0.11.3 moleditpy==1.9.4

Step 3: Launch moleditpy

Once the installation is complete, launch moleditpy as a GUI application. The initial launch may take some time.

1. Run the Launch Command
   In the command prompt (with moleditpy-env activated), execute the following:

   moleditpy

   If the moleditpy GUI window appears, the environment setup is successful.