on behalf of diamond light source tim dudgeon (im) · 04.11.2019 · tim dudgeon (im) on behalf of...
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Diamond Light SourceORN’s first external Virtual Environment
Tim Dudgeon (IM)on behalf of
Frank von Delft, Rachael Skyner
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Fragment screening at Diamond
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DrugLead
?
Increasing the throughput of the crystallography has resulted in informatics becoming the bottleneck
Poised library of768 compounds
Proteincrystals
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Why an OpenRiskNet Virtual Environment?
● Existing solution - no need to develop
● Built on robust platform
(OpenShift/Kubernetes)
● Support/expertise available locally (IM)
● Availability of ORN applications (Squonk,
ADMET predictions)
● Allows to deploy Diamond specific apps
● CI/CD process
VE
Tools, Apps, Databases
build
deploy
Service 1Service 2Service 3Service 4Service 5Service ...
Containerregistry
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The Diamond VE● Running on ‘bare metal’ OpenStack cluster (Ironic) on Verne Global cloud in
Iceland○ 1 Bastion○ 1 Master node - 4 cores, 32GB RAM○ 1 Infra node - 20 cores, 128GB RAM○ 1 Worker node- 20 cores, 128GB RAM○ 1 HiMem node - 20 cores, 512GB RAM (for Neo4j graph database)○ 1 GPU node (little used so far)
● OpenShift cluster deployed using the standard ORN deployment tools○ Including some of the ORN applications
● This cluster interacts with computing facilities and data at Diamond and STFC (both on Harwell Campus)
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Core app stack - Fragalysis: https://fragalysis.diamond.ac.uk
JS/Reactfront end
Djangomiddle tier
MySQLdb
Neo4jGraph
db
Data loaders
12 repos Prod site
Staging site
Developer(s)
Jenkins
11 images
PyPi
2 modules
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Ongoing work● Integration with HPC (docking, MD techniques)
○ Workflow tool integration (Squonk, Galaxy)○ PySquonk
● Application enhancements● Improve deployment (for Pharma)
○ Simplify and streamline○ Better customisation
● Work being planned to at least end 2020
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PySquonk● Python modules that:
○ Allow access computational services from Squonk■ Docking■ Property prediction/filtering■ Other cheminformatics and comp chem tools■ In future ADMET tools and predictions
○ Will be integrated into Fragalysis○ Exemplified using Jupyter notebooks
● Work being done as part of the ORN implementation challenge○ Expected to be complete by end November
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Summary● The ORN VE was a natural choice for Diamond
● OpenShift/Kubernetes provides a powerful and flexible platform for deploying
scientific applications
● CI/CD processes have been critical
● Establishes a route for uptake of ORN VE by pharma
● Work continues!