Posts categorized under: Novice

Finding Correlations in Molecule Data

The Pandas DataFrame we use within OENotebook makes it very easy to calculate correlations for molecule data. In this example we'll load some molecules, generate and store some associated data for each molecule, and then explore some built-in functions to calculate and visualize correlations in this data.

In [2 ...

Visualizing Molecule Data

Goals

  • Generate some molecule data
  • Plot histograms of data
  • Explore dealing with categorical grouping
In [16]:
from __future__ import print_function

# import OE tools and data
import oenotebook as oenb
# oenb.capture_errors()
import warnings
warnings.filterwarnings("ignore")

from openeye.oechem import OECalculateMolecularWeight
from openeye.oemolprop import OEGetXLogP, OEGet2dPSA, OEGetFractionCsp3, OEGetAromaticRingCount



from ...

Getting Started

The best way to get started with a scientific python stack is to install Anaconda . See the installation instructions for additional assistance.

Once you have installed and activated your anaconda environment, OpenEye Toolkits can be installed through the following command

pip install -i https://pypi.anaconda.org/OpenEye/simple OpenEye-toolkits ...