Skip to content

Installation for macOS

Jump to bottom
HiroYokoyama edited this page Oct 11, 2025 · 6 revisions

Installation Guide for macOS

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.

Prerequisites

  • Anaconda or Miniconda must be installed on your Mac.

⚠️ 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, which will fail on most standard user environments.

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 Terminal
  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 terminal prompt 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==1.2.6

Step 3: Launch moleditpy

Once the installation is complete, launch moleditpy as a GUI application.

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

    moleditpy

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

Clone this wiki locally