Pipeline Pilot Chemistry SDK – Python Tutorials

The standalone API of the Pipeline Pilot Chemistry engine supports the following languages:

  • Java

  • .NET

  • Python

We will focus on the Python version here.

Python SDK comes with a Wheel package that is easily installed in your Python environment: 

>pip install ppchem-xxx.whl

 

Pipeline Pilot Chemistry SDK 2025 supplies four interactive tutorials in Juypter Notebook format (.ipynb).

These provide an introduction into Python coding with PPChemistry SDK. Juypter Notebook provides a great way of combining tutorial style documentation with coding examples that can be step-wise executed in the Juypter Notebook application. 

 

 

 

 

In the tutorials it will be demonstrated:

  • How to use Python utilities like matplotlib or CalcPicture() and Calc2DCoords() in the PPChem SDK 

  • How a well known former Cheshire script named “fixmol” is now used in Python for normalizing chemical structures

  • How structures are read from different formats like SD, MOL or SMILES and then are plotted using matplotlib in different ways

  • How data sgroups and stereochemistry of structures can be manipulated

  • How molecular properties are calculated and then displayed  in a "chemistry-enable" chart

Video introductions by David Nicolaides - Principal Scientist at Dassault Systemes BIOVIA

Pipeline Pilot Chemistry SDK Cookbook  https://www.youtube.com/watch?v=K3Lg4MQfh5M

Pipeline Pilot Chemistry SDK for Circular Economy  https://www.youtube.com/watch?v=zRjDKBHnmPM

Fixing Molecules with Pipeline Pilot Chemistry SDK  https://www.youtube.com/watch?v=jo99hpfJ8bw