- PERFUMEme -

• Python Package for analysis of odorous molecules giving main properties

⚛️ Package description

PERFUMEme is a Python package designed to evaluate the suitability of molecules for use in perfumes. Combining cheminformatics, volatility modeling, and cosmetic safety criteria, it helps determine whether a compound has an odor, is safe for skin contact, and evaporates at a rate consistent with fragrance formulation (top, heart, or base note). It also tells in which famous perfumes the molecule is present.

Whether you're a fragrance formulator, a cosmetic chemist, or simply curious about scent molecules, PERFUMEme brings together data from PubChem and evaporation theory to support informed and creative olfactory design.

Creators :

• Marie Lacroix, student in chemistry at EPFL
• Lilia Cretegny, student in chemistry at EPFL
• Coline Lepers, student in chemistry at EPFL

🧑‍💻 Installation

Create a new environment, you can give an other name to this new environment. Then activate this environment

conda create -n fragrance python=3.10

conda activate fragrance

PERFUMEme can be then installed using pip as

pip install perfumeme

As an alternative, the package can be installed directly from the GitHub repository by executing the following pip command in your terminal

pip install git+https://github.com/mlacrx/PERFUMEme

The package can also be installed from source by executing the following steps: First, clone the repository from GitHub and navigate into the project directory

git clone https://github.com/mlacrx/PERFUMEme.git
cd path/to/perfumeme

Then, install the package in editable mode using:

pip install -e .

📖 Requirements

The PERFUMEme package runs on python 3.10. Its correct use requires several other packages.

rdkit
pandas
numpy
matplotlib
requests

If the installation completes successfully, all those required packages should be installed automatically. To verify that everything is correctly set up in your environment, you can list the installed packages by running the following command in your terminal:

conda list

If you don't see them, install them by running the following commands. You have to make sure they are installed, otherwise the package will not run.

pip install rdkit
pip install pandas
pip install numpy
pip install matplotlib
pip install requests

🔥 Usage

As you may have gathered, the PERFUMEme package is destinated for usage in a Jupyter Notebook. After installing the package and opening a Jupyter Notebook, you can use PERFUMEme to evaluate the olfactory and physicochemical profile of a molecule using its SMILES representation or its name.

This includes:

• Odor detectability
• Skin toxicity
• Evaporation modeling (vapor pressure, boiling point, vaporization enthalpy)
• Evaporation curve plot
• Perfume compatibility (note type)
• Perfumes in which the molecule appears

🥅 Goal functions of the package

An example on how to make our key functions (usable_in_perfume, perfume_molecule, what_notes) work is shown below for linalool.

from perfumeme import usable_in_perfume
molecule = "linalool"
summary = usable_in_perfume(molecule)
print(summary)

The output will be:

Now you can find out the presence of your molecule in famous fragrances and extract olfactory information.

from perfumeme import odor_molecule_perfume

molecule = "linalool"
print (odor_molecule_perfume(molecule))

The output will be:

You can also find out what notes the perfume has.

from perfumeme import what_notes

print (what_notes("Coco Mademoiselle", "top"))
print (what_notes("Coco Mademoiselle", "heart"))
print (what_notes("Coco Mademoiselle", "base"))

The output will be:

👩‍🔬 Physical properties

Now if you just want to obtain simple properties of the molecule (vapor pressure, vapor pressure temperature, boiling point, enthalpy of vaporisation), you can use our subfunction evaporation_trace.

from perfumeme.main_functions import evaporation_trace

molecule = "linalool"

vapor_pressure, boiling_point, vp_temp, enthalpy, image_path = evaporation_trace(molecule)

print(f"💨 Vapor Pressure: {vapor_pressure} mmHg")
print(f"🔥 Boiling Point: {boiling_point} °C")
print(f"🌡️ Vapor Pressure Measured at: {vp_temp} °C")
print(f"⚡ Enthalpy of Vaporization: {enthalpy} J/mol")

The output will be :

🔧 Fixing issues

If you encounter an issue with the package’s functions, start by ensuring that you are using the latest version. You can do this by running the following command in your terminal:

pip show perfumeme

You can then compare your installed version with the latest available version listed on the PyPI page, https://pypi.org/project/perfumeme/

If your installed version is outdated, update it by running the following command in your terminal:

pip install --upgrade perfumeme

If when importing perfumeme in a Jupyter Notebook doesn't work, it may be because it's installed in the wrong folder. You can verify this by running in your terminal.

pip show perfumeme

It has to be this /opt/anaconda3/envs/fragrance/lib/python3.10/site-packages If it is not the case, uninstall the package.

pip uninstall perfumeme

And reinstall it with this

python -m pip install perfumeme

For all future operations using pip, make sure to add

python -m  <what_you_want_to_do>

🚀 Start

Open a Jupyter Notebook and discover more about your favourite molecules ! Try it out and maybe… find your next signature scent!