PerfumeEngineering

This repository contains the necessary codes to reproduce the results of the manuscript https://chemrxiv.org/engage/chemrxiv/article-details/656703395bc9fcb5c9a3a476

Scent Diffusion Model

The PerfumeDiffusionModel.jl file contains code for modeling the diffusion of a quaternary odorant mixture in air using Julia.

Requirements

The following Julia packages are required:

• SparseArrays
• BandedMatrices
• GCIdentifier
• Clapeyron
• Distributions
• Plots
• LaTeXStrings
• PyCall
• Conda
• ForwardDiff
• OrdinaryDiffEq
• UnPack
• LinearAlgebra
• QuasiMonteCarlo
• StatsPlots

Additionally, the RDKit library is required and can be installed via pip:

pip install rdkit-pypi

Installation

1. Clone the repository and navigate into it:

   git clone https://github.com/yourusername/scent-diffusion-model.git
   cd scent-diffusion-model

2. Activate the Julia environment and install dependencies:

   using Pkg
   Pkg.activate(".")
   Pkg.instantiate()

3. Install RDKit via PyCall:

   using PyCall
   run(`$(PyCall.python) -m pip install rdkit-pypi`)

Usage

The main script sets up the model, selects ingredients, defines utility functions, and performs the diffusion simulation. Run the script using Julia:

For more details on the code, please take a look at the inline comments and function definitions within the script.

License

This project is licensed under the MIT License.