CSD Pipeline Pilot protocols – custom analysis without coding

One of the major developments in the 2020.1 CSD Release is the addition of the CSD Pipeline Pilot component collection, which will allow you to build custom tools for analysing CSD structural data without writing code.

As well as allowing research to be done faster and more efficiently, this should remove barriers to entry and allow more people to create custom analyses.

What can I do with the CSD Pipeline Pilot component collection?

Put simply, these components allow Pipeline Pilot users to access CSD Python API (Application Programming Interface) functionality without the need to write Python.

The CSD Python API allows users to create custom workflows to analyse CSD data by writing Python code. Although this is highly customisable, it can be complex and requires a little experience with Python itself to get started.

Pipeline Pilot components make it easy to build custom analyses of the CSD (and/or your in-house database), whether you have Python experience or not. This collection includes components for core tasks such as;

  • Substructure and similarity searching
  • Text and numeric searching
  • Retrieving data for CSD entries
  • Conformer generation
  • Running our Virtual Screening tool and visualising the results
  • Visualising structures and data using Mercury and Hermes

There is also a suite of example protocols which you can use as a starting point and develop further as required – including via the CSD Python API for advanced users.

 

The CSD Pipeline Pilot component collection in use within Pipeline Pilot

 

How can I access the CSD Pipeline Pilot component collection?

You will need a valid licence for CSD Python API in order to run the components. If you don’t have a licence, contact us to request an evaluation and try it out for yourself.

You will also need access to Pipeline Pilot itself; further information can be found at the BIOVIA website.

Once you have these, download the component package from the CSDS Downloads portal and install it as described in the Application Packaging Guide, available from the Pipeline Pilot Help Centre.

Documentation for the CSD Components Collection may be accessed from within Pipeline Pilot in the usual way, or may be downloaded from our Documentation Portal.