moleditpy

MoleditPy -- A cross-platform, simple, and intuitive molecular editor built in Python. Please note that these codes are written with the assistance of LLM.

moleditpy_pmeff-plugin

moleditpy_pyscf-calculator

This directory contains official plugins for MoleditPy.

moleditpy_blender-export-pro

This repository provides a Dockerfile to set up an environment for running the GUI application MoleditPy inside a Docker container.

Template repository for building a MoleditPy plugin: example plugin, headless tests, host API checker and a tag-driven release workflow

moleditpy_DECIMER_plugin

A Bash utility script to quickly generate ORCA input files (.inp) from a coordinate file (.xyz) and a settings template.

MoleditPy plugin: cut an (hkl) surface slab from a bulk crystal and export it as CIF

MoleditPy plugin: generate Quantum ESPRESSO pw.x inputs from a molecule, a CIF file, or the open CIF Viewer panel

MoleditPy plugin: generate VASP POSCAR/INCAR/KPOINTS from a molecule, a CIF file, or the open CIF Viewer panel

moleditpy_nmr_predicator_nmrshiftdb

MoleditPy plugin: analyze NICS data in ORCA outputs — probe tables, 1D scans, 2D NICS maps and 3D ICSS isosurfaces, with cube and CSV export

moleditpy_3d-molecule-on-2d

moleditpy_cif_viewer

moleditpy_nics_placer

moleditpy_rotation_giffer

moleditpy_orca_result_analyzer_rust

Live 3D-viewer auto-rotation plugin for MoleditPy: spin the camera around any axis at a set speed.