Quick Start Guide

Installation

The easiest way to install pychemauth is with pip:

pip install git+https://github.com/mahynski/pychemauth@main

Sometimes errors related to the inability to find numpy can occur during installation; to solve this run pip install numpy before install installing pychemauth. For example:

pip install numpy && pip install git+https://github.com/mahynski/pychemauth@main

You can also download the repository and install it from there. Check for the most recent version, or whichever is desired, and replace “X.X.X” below.

git clone https://github.com/mahynski/pychemauth.git --branch vX.X.X --depth 1
cd pychemauth
pip install .
python -m pytest # Optional, but recommended to run unittests

Note that there are warnings raised by theses tests which indicate certain default checks, used to determine if a class is compatible with sklearn’s estimator api, have been skipped. This is expected as certain checks have been disabled intentionally; it does not indicate a problem with the code or its installation.

Usage

Simply import the package to begin using it.

import pychemauth

Some example psuedocode might look like this:

from pychemauth.classifier.plsda import PLSDA
X_train, X_test, y_train, y_test = load_data(...)
model = PLSDA(n_components=10, style='soft')
model.fit(X_train.values, y_train.values)
pred = model.predict(X_test.values)
df, I, CSNS, CSPS, CEFF, TSNS, TSPS, TEFF = model.figures_of_merit(pred, y_test.values)

Deploying on Colab

You can use pychemauth in the cloud for free by using Google Colab. Click the link and follow the instructions to set up an account if you do not already have one. Start by creating a new notebook directly from inside your Google Drive account and proceed as follows.

How can you upload your data so you can access it from Colab? There are 2 options. The first involves uploading the file(s) directly to this particular runtime instance. If you are concerned about controlling where this data goes, consider the second option of mounting your Drive from the notebook. In that case you can upload your data to your Drive and simply access it from there.

# 1. Upload your data as a .csv file (enter this code and click "Choose Files")
from google.colab import files
my_file = files.upload() # Currently there are some issues with this on Firefox

for fn in my_file.keys():
print('User uploaded file "{name}" with length {length} bytes'.format(
     name=fn, length=len(my_file[fn]))
)

# Read your csv data into a Pandas DataFrame
import pandas as pd
df = pd.read_csv(list(uploaded.keys())[0])

# 2. Put the file in your Google Drive and access it from there
from google.colab import drive
drive.mount('/content/drive')

# Your Drive is mounted here
%ls drive/MyDrive/

# Read your csv data into a Pandas DataFrame
import pandas as pd
df = pd.read_csv("/drive/MyDrive/my_file.csv")

You can then install pychemauth and begin your analysis.

# 3. Install PyChemAuth
!pip install git+https://github.com/mahynski/pychemauth@main

Note that you may be prompted to restart the runtime after installing pychemauth, which is normal. You can restart from the top menu (Runtime > Restart runtime) or use the python code below.

import os
os.kill(os.getpid(), 9)

import pychemauth

# Perform analysis ...