Metadata-Version: 2.1
Name: PenguinMol3D
Version: 0.0.4
Summary: 3D visualization of small compounds
Author: Yevhen Kustovskiy
Author-email: ykustovskiy@gmail.com
Project-URL: Homepage, https://github.com/YevhenKustovskiy/penguinemol3d
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: rdkit
Requires-Dist: PyOpenGL
Requires-Dist: PyOpenGL_accelerate
Requires-Dist: glfw
Requires-Dist: Pillow

# PenguineMol3D
PenguineMol3D is an open source Python3 package, which utilizes OpenGL python binding (https://pyopengl.sourceforge.net) for rendering of small compounds' 3D models. 

# Usage

Initially, the RDKit Mol object is created from data in a file (e.g, MOL\SDF, MOL2 format) provided by user; the Mol object is further passed as an argument to the Mol3D class constructor, which generates a 3D model based on atom coordinates of the Mol object conformer. During the initialization stage (before running an event loop) user has to setup a scene by creating MolecularScene object and adding all necessary components like molecule and light sources as it is demonstrated in examples. As a drawing surface for rendering can be used any surface compatible with OpenGL; particularly, provided by such GUI libaries as GLFW (used in examples), PyGame, PyQt, PySide, wxPython, Tkinter + Togl widget, etc.

After installation enter:

python -m PenguineMol3D.glfw_surface_example
python -m PenguineMol3D.glfw_screenshot_example
python -m PenguineMol3D.glfw_transformations_example

Main folder also contains script, which can be used for small molecule visualization with predefined scene, to run it enter:

python -m PenguineMol3D.display_molecule molecule_name.sdf


