EnzymeML / PyEnzyme

🧬 - Data management and modeling framework based on EnzymeML.
BSD 2-Clause "Simplified" License
21 stars 9 forks source link

Support simulation of EnzymeML Documents #43

Closed JR-1991 closed 2 months ago

JR-1991 commented 2 years ago

Since we already support optimization using our Thin Layers, it would be great to extend these towards simulation. In addition, both COPASI and PySCeS are used for simulation, thus it just feels natural to add this functionality.

Tasks to be done:

With the opening of this PR the PySCeS implementation has already been done. I am currently working out a test from simulating an EnzymeMLDocument and using the optimize-method to validate that the correct parameters are estimated.


This change is Reviewable

jmrohwer commented 2 years ago

I have looked through the code and all seems good. However, it would be nice to test it on my side. @JR-1991 do you have example code implementing/testing these changes, specifically the use of generateSimulationTemplate(), that I could run through to get an idea? I could of course create something from scratch but if you have it available in any case, please share.

sonarcloud[bot] commented 9 months ago

Kudos, SonarCloud Quality Gate passed!    Quality Gate passed

Bug A 0 Bugs
Vulnerability A 0 Vulnerabilities
Security Hotspot A 0 Security Hotspots
Code Smell A 0 Code Smells

No Coverage information No Coverage information
0.0% 0.0% Duplication