Molec

Molec is a lightweight 3D molecule viewer written in C with OpenGL. It leverages the OpenBabel library to generate atomic positions and properties, making it a powerful tool for visualizing molecular structures. The project showcases modern graphics rendering techniques for interactive and visually appealing molecule rendering.

Features

• OpenGL Rendering (C): Uses GLFW for window and context management and GLAD for dynamic OpenGL function loading.
• Cross-Platform Support: Compatible with both Windows and Linux.
• Extensible Design: Easily integrates with additional libraries for enhanced functionality.

Prerequisites

• Operating System: Windows 10 or later, or a Linux distribution.
• C Compiler: Visual Studio 2019 (or later) or GCC.
• Dependencies: GLFW, GLAD, FreeType, cJSON, KHR, cglm, and OpenBabel.

Molecular Visualization

• Molecule: Penicillin G (Benzylpenicillin)
• SMILES: CC1(C(=O)NC2=C1SC(C2CO)C(=O)O)C3=CC=CC=C3
• Type: Antibiotic
• Function: Treats bacterial infections

Installation and Setup

1. Clone the Repository

Clone the project repository to your local machine:

git clone https://github.com/yourusername/molec.git
cd molec

2. Install Dependencies

GLFW

1. Download the precompiled binaries from the GLFW Download Page.
2. Extract the package and place the headers in include/GLFW and libraries in the lib/ directory.
3. Update your project's include paths and linker settings to reference these files.

GLAD

1. Visit the GLAD Generator.
2. Select the desired OpenGL version (e.g., 3.3 or higher) and language (C).
3. Download and extract the package, placing the files in include/glad and adding the source file to your project.

FreeType

1. Ensure the necessary FreeType files (freetype.dll, freetype.lib) are located in the lib/ directory.
2. Update your include paths to reference include/freetype2.

Other Libraries

Ensure the include directories for cJSON, KHR, and cglm are correctly referenced in your project.

OpenBabel

OpenBabel is used to compute atomic positions and properties.

• Windows:
  • The project currently includes obabel.exe in the bin/ directory.
  • No further installation is required; ensure that the bin/ folder is added to your system PATH or reference the executable directly from your project.
• Linux:
  • OpenBabel is typically available through your distribution’s package manager.

3. Build the Project

Windows

Compile the project using a command similar to the following:

gcc -o builds/molec.exe (Get-ChildItem -Path src -Filter *.c | ForEach-Object { $_.FullName }) -I include -I include/freetype2 -L lib -lglfw3 -lopengl32 -lgdi32 -lfreetype

Linux

Compile the project using:

gcc -o builds/molec src/*.c -I include -I include/freetype2 -L /usr/lib -lglfw -lGL -lm

4. Run the Application

Run the compiled executable:

./builds/molec -"{molecule in SMILES format}"

example,

./builds/molec -"CCO"

Usage

• Controls: Press W, A, S, and D to move the camera up, left, down, and right, respectively.
• Zoom: Use the mouse scroll wheel to zoom in and out.

Troubleshooting

• Linker Errors: Verify that all dependency paths (GLFW, GLAD, etc.) are correctly configured in your project settings.
• DLL Issues (Windows): If you encounter missing DLL errors (e.g., GLFW or FreeType DLLs), copy the required files from the lib/ directory into your executable's folder or add their paths to your system PATH.
• OpenBabel on Linux: If obabel is not found, ensure it is correctly installed via your package manager and that the executable is in your system PATH.
• Build Configurations: Ensure that your build configuration (Debug/Release) matches the versions of your precompiled libraries.

License

This project is licensed under the MIT License. See the LICENSE file for more information.

Contact

For issues, questions, or contributions, please contact [adimoolamaniketh@gmail.com] or open an issue in the GitHub repository.