GPU-Accelerated Molecular Visualization for Windows and macOS

MolVis is a real-time 3D molecular visualization application powered by GPU compute shaders and Dear ImGui. It renders beautiful ball-and-stick molecular models with realistic atomic colors, metallic shading, and interactive controls.

• Windows: NVIDIA CUDA + DirectX 11
• macOS: Apple Metal + SDL2

• Real-time GPU Rendering — CUDA-powered parallel ray-sphere intersection for smooth performance
• Dear ImGui Interface — Modern, responsive GUI with dockable panels
• 296 Molecule Library — From simple gases to exotic structures like Buckminsterfullerene (C₆₀), including skincare ingredients
• 17 Categories — Commercial pharmaceuticals, controlled substances, amino acids, sugars, skincare acids, exotic structures, and more
• CPK Color Convention — Industry-standard atomic coloring (Carbon=gray, Oxygen=red, Nitrogen=blue, etc.)
• Ball-and-Stick Models — Clear visualization of molecular structure with single, double, and triple bonds
• Interactive Controls — Rotation speed, direction, position offset, zoom—all from the GUI
• Metallic Shading — Specular highlights and realistic lighting for depth perception

• Simple Molecules (H₂O, CO₂, NH₃...)
• Organic Compounds (Benzene, Ethanol, Caffeine...)
• Amino Acids (all 20 standard + Hydroxyproline)
• Sugars & Carbohydrates (Glucose, Fructose, Ribose...)
• Vitamins (A, B complex, C, D, E, K)
• Neurotransmitters (Dopamine, Serotonin, GABA, Acetylcholine...)
• Hormones (Testosterone, Estradiol, Cortisol...)
• Pharmaceuticals (Aspirin, Ibuprofen, Warfarin, Lisinopril...)
• Controlled Substances (Heroin, Cocaine, LSD, MDMA, Ketamine...)
• Household Chemicals (NaOH, NaCl, Bleach, MSG...)
• Acids (Acetic, Sulfuric, Glycolic, Salicylic, Citric...)
• Plastics & Polymers (PET, Polystyrene, Nylon-6...)
• Lipids & Fatty Acids (Oleic, Palmitic, Linoleic...)
• Metal Compounds (Ferrocene, Cisplatin, Rust...)
• Energy Molecules (ATP, ADP, NADH, DNA/RNA nucleobases...)
• Flavors & Fragrances (Vanillin, Limonene, Menthol...)
• Other (C₆₀, Cubane, exotic structures...)

• OS: Windows 10/11
• GPU: NVIDIA GPU with CUDA support (Compute Capability 5.0+)
• CUDA Toolkit: 12.0 or newer
• Compiler: Visual Studio 2019/2022/2025 with C++ workload

• OS: macOS 11.0 (Big Sur) or newer
• Hardware: Any Mac with Metal support (Intel or Apple Silicon)
• Build Tools: Xcode Command Line Tools
• Dependencies: CMake, SDL2 (via Homebrew)

# Option 1: Use build script (recommended)
.\build.bat

# Option 2: Manual build
nmake

# 1. Install Xcode Command Line Tools (if not already installed)
xcode-select --install

# 2. Accept Xcode license and download Metal toolchain (first time only)
sudo xcodebuild -license accept
xcodebuild -downloadComponent MetalToolchain
xcodebuild -runFirstLaunch

# 3. Install dependencies via Homebrew
brew install cmake sdl2

# 4. Build
./build_mac.sh

# 5. Run
open build_mac/bin/MolVis.app

Troubleshooting macOS Build:

• If you see "metal compiler not found", run xcodebuild -downloadComponent MetalToolchain
• If CMake can't find SDL2, ensure Homebrew is in your PATH: eval "$(/opt/homebrew/bin/brew shellenv)"
• For Apple Silicon Macs, Homebrew installs to /opt/homebrew. For Intel Macs, it's /usr/local

20 elements with CPK coloring:

MolVis/
├── src/
│   ├── gui/
│   │   ├── main_windows.cpp  # Windows entry point (Win32 + DX11 + ImGui)
│   │   ├── main_mac.mm       # macOS entry point (SDL2 + Metal + ImGui)
│   │   └── windowicon.h      # Window icon data
│   ├── renderer/
│   │   ├── cuda_renderer.h   # Windows renderer interface
│   │   ├── cuda_renderer.cu  # CUDA ray-tracing kernels
│   │   ├── metal_renderer.h  # macOS renderer interface
│   │   ├── metal_renderer.mm # Metal implementation
│   │   ├── renderer_interface.h  # Platform-agnostic interface
│   │   └── shaders/
│   │       └── MoleculeShaders.metal  # Metal compute shaders
│   └── molecule/
│       ├── molecule_types.h  # Platform-agnostic data structures
│       ├── molecule_db.h     # Molecule database API
│       └── molecule_db.cpp   # 296 molecule definitions (~16K lines)
├── platform/
│   └── macos/
│       ├── Info.plist        # macOS app bundle metadata
│       └── AppIcon.icns      # macOS app icon
├── third_party/
│   └── imgui/                # Dear ImGui (all backends)
├── CMakeLists.txt            # Cross-platform build (CMake)
├── Makefile                  # Windows build (nmake)
├── build.bat                 # Windows build script
├── build_mac.sh              # macOS build script
├── resource.rc               # Windows app icon and version info
└── app.ico                   # Windows app icon

MIT License — see LICENSE for details.

• CPK coloring — Corey, Pauling, and Koltun convention
• Dear ImGui — Omar Cornut's immediate-mode GUI
• NVIDIA CUDA — GPU computing platform

Made with 💜 CUDA, Metal, and Claude Opus 4.5