perfumeme 0.1.3

PERFUMEme is a pip-installable package for analysis of odorous molecules giving main properties. It checks if the molecule has a smell,is toxic for the skin and simulates its evaporation trace. Finally, it indicates in which famous perfumes the molecule is present and eventually its odor.

[] (https://jupyter.org/)

- 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

🔥 Usage

from mypackage import main_func

# One line to rule them all
result = main_func(data)

This usage example shows how to quickly leverage the package's main functionality with just one line of code (or a few lines of code). After importing the main_func (to be renamed by you), you simply pass in your data and get the result (this is just an example, your package might have other inputs and outputs). Short and sweet, but the real power lies in the detailed documentation.

👩‍💻 Installation

Create a new environment, you may also give the environment a different name.

conda create -n perfume_package python=3.10 

conda activate perfume_package
(conda_env) $ pip install .

If you need jupyter lab, install it

(perfume_package) $ pip install jupyterlab

🛠️ Development installation

Initialize Git (only for the first time).

Note: You should have create an empty repository on https://github.com:mlacrx/perfume-package.

git init
git add * 
git add .*
git commit -m "Initial commit" 
git branch -M main
git remote add origin [e-mail]:mlacrx/perfume-package.git 
git push -u origin main

Then add and commit changes as usual.

To install the package, run

(perfume_package) $ pip install -e ".[test,doc]"

Run tests and coverage

(conda_env) $ pip install tox
(conda_env) $ tox