This component collection for Pipeline Pilot allows protocols to integrate functionality from the Cambridge Structural Database (CSD) Python API. This includes capabilities for CSD searching, model validation, conformer generator and virtual screening. There are also components to help in the integration of further Python scripts which may use the API.
The integration works as follows:
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The components found in the CSD Pipeline Pilot (PP) component collection create the necessary input files from the incoming data, and from the parameters on those components.
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The components find the appropriate Python script in the component collection; various python scripts are supplied.
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The Run Program on Server component runs the Python executable, supplying the script and arguments for that script, which produce the output.
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The components then read the file(s) generated by the script, performing appropriate merges, joins, etc. to produce a stream of data.
The Pipeline Pilot server host must have installed:
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Pipeline Pilot server (version 19.1 or later).
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A 2022 or later release of the CSD, including required licenses.
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The Pipeline Pilot components run under operating systems including Windows Server 2019 and CentOS 7, although CentOS 8 and RHEL 7 and 8 are also expected to work.
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The minimum specifications for the CSD Python API apply.
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On Linux, the user which the Pipeline Pilot server runs as must have a home directory for the CSD licensing to function.
To use the Mercury Viewer or Hermes Viewer components, Mercury and Hermes must be installed on the client. A free version of Mercury can be downloaded from the CCDC website.
The CSD Pipeline Pilot Component Collection is distributed under the CSD Python API Script Licence v2.
The CSD Pipeline Pilot Component Collection User Guide as of 2024 is provided as a .pdf.
The Support team will provide limited support for the collection until April 2026.
This collection was developed in partnership with Finia Consulting.
Finia Consulting was founded in 2013 and is a small software consultancy, specialised in using the Pipeline Pilot platform to develop complex protocols and components including custom components developed using Java and C# and can also provide custom and specialized training for the Pipeline Pilot platform. Finia Consulting have customers in the life sciences, chemicals and academic sectors.
Finia Consulting may be contacted at: Finia Consulting
