https://github.com/informaticsmatters/squonk2-chemaxon
https://github.com/informaticsmatters/squonk2-chemaxon
squonk2-jobs
Last synced: 8 months ago
JSON representation
- Host: GitHub
- URL: https://github.com/informaticsmatters/squonk2-chemaxon
- Owner: InformaticsMatters
- License: apache-2.0
- Created: 2022-06-16T15:32:10.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2024-07-09T15:00:30.000Z (almost 2 years ago)
- Last Synced: 2025-01-25T18:43:19.784Z (over 1 year ago)
- Topics: squonk2-jobs
- Language: Java
- Size: 796 KB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# squonk2-chemaxon
ChemAxon jobs repository contains Java code running molecular property predictions.
- **chemaxon-molecular-props-simple** - calculation of various simple molecular properties
- **chemaxon-molecular-props-logd** - logD calculator
- **chemaxon-molecular-props-pka** - pKa calculator
- **chemaxon-gupta-bbb** - Gupta et al. blood brain barrier calculation
- **chemaxon-abbvie-mps** - Abbvie multi parametric drug likeness score
- **chemaxon-pfizer-cns-mpo** - Pfizer CNS MPO score
- **chemaxon-kids-mpo** - multi parametric optimisation score for kinase drugs
NOTE: these jobs require a ChemAxon license file. Get in touch with us if you don't have one.
To run these in Squonk Data Manager you need to add your license file as an asset to
your project, unit or organisation.
See [here](https://informaticsmatters.gitlab.io/squonk2-account-server/2-0/assets.html)
for more details.
See the notes in the [Dockerfile](Dockerfile) about running the Jote tests.
This project must be built using Java 11.