Prepare to be Squonked

Squonk Computational Notebook
Our notebook solution for scientists doing computational chemistry and cheminformatics research. Makes it easy to create and execute scientific computational workflows. Targeted at real scientists, not programmers.
Go to Computational Notebook
Read on for more info.
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What is Squonk?

Squonk [s-qu-onk]
  1. A mythological creature who turns into tears when spotted [more]
  2. A track from Genesis' 1976 Trick of the Tail album [more]
  3. Computation research made simple and reproducible

The Computational Notebook

We believe that the reason computational tools are not being utilised effectively in R&D is not because of a lack of functionality, but a lack of usability. And we don't just mean standard UI/UX type issues, rather usability of the whole work process. The Computational Notebook is a new breed of software designed around that work process.

By integrating best of breed open source and commercial tools and making them interoperable and simple to use, the Squonk Computational Notebook allows scientists to perform complex workflows easily. Not only can you process your data but you can also analyse the results.

As you work a record of what you did is automatically built up, providing strong providence and reproducibility. Controlled sharing facilitates secure collaboration with co-workers.

How Squonk works

Squonk cells with the connections between them

Get your work done

Squonk provides an easy to use, browser based environment that allows you to execute complex computational workflows and analyse the results.

Reproducibility and Traceability

Squonk automatically records details of your operations providing a version controlled record of what you did and allows to re-run the process in a reproducible manner.

Collaboration

Squonk allows to securely share workflows with colleages facilitating team working and collaboration.

Integration

Squonk integrates best of breed tools and data, both commercial and open source, and provides the interoperability between these allowing you to choose those that are best suited to your needs and budget.

What can Squonk do?

box with a tick Molecular property prediction
squonk cells for property prediction
box with a tick Chemical database search
squonk cells showing the chemical structure search
box with a tick Combinatorial library generation
squonk cells for library enumeration
box with a tick Data visualisation and analysis
squonk cells with an interactive visualisation output
box with a tick Clustering and diversity analysis
squonk similarity matrix
box with a tick Structure filters
squonk cells of structure filters
box with a tick Prediction of metabolism and toxicology
output of the SmartCYP metabolism prediction
box with a tick Ligand and target based virtual screening
squonk cells showing docking scoring
box with a tick 3D conformer generation and analysis
squonk cells for conformer alignment
box with a tick Data curation
squonk cells displaying the curation of ChEMBL data

Who is Squonk for?

Squonk is designed to be used by normal scientists, not just computer geeks.

Ready to be Squonked?

Want to join the test program?
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Docs
Key Concepts
User Guide
Cell Directory
Computational Notebook