TEDL package

Introduction

The TEDL package is the comprehensive Python tool for accessing compound datasets on Tedesignlab.org.

Install

For Python 2.7:

pip install -e git+https://github.com/kevgao/TEDL.git#egg=TEDL

For Python 3:

pip3 install -e git+https://github.com/kevgao/TEDL.git#egg=TEDL

How to Use

In python, you can import the package like this:

from TEDL.data import Sampling

If you want to retrive samples from TEDL, you can use the Sampling class like this:

samples = Sampling('structure-B', 'B', filter='Al S O', split = False, X_normalize = False, Y_normalize = False)
print(samples.X)
print(samples.y)
print(samples.formula)
print(samples.features)
print(samples.targets)

If you are using the dataset for train/test experiments, the Sampling class is right for you:

samples = Sampling('structure-B', 'B', filter='Al S O', split = True, X_normalize = False, Y_normalize = False)

You can easily use the data like:

print(samples.formula) # formulas of sample compounds
print(samples.features) 
print(samples.targets) 

print(samples.train_X)
print(samples.train_y)
print(samples.test_X)
print(samples.test_y)