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2024 Competition
Software Tools
Evry-Paris-Saclay
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ad61b0d5756c88d44125ca148e14d3c8c50a1355
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Created with Raphaël 2.2.0
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Merge branch 'main' of https://gitlab.igem.org/2024/software-tools/evry-paris-saclay into main
main
main
Setup Team Name
re-implemented affinity constant
no need to import kd here
output file structure enhanced
converted kcal/mol to J/mol
added src comparison to summary
added pytorch_cluster to env
Merge branch 'main' of github.com:Phagevo/Software into main
fixed minor issues
changed /mutants to /
fixed batch output compatibility
results method to write summary file
fixed parser for number of batches
siganture edit and parameter -n added
removed get_mutations and evaluate_results
cleaned up the mutations code
fixed docking
evaluate_results can now also print the SCORE (dG)
added the replit files to evaluate the results of the inference
renamed env to Flint
added new PocletGen dir name
resolve top-level imports
setup the project name as "Flint"
cleaned up to code, prepared main.py to create new folder the the result of each batch
edited sampler result (whole_protein name is now receptor_path)
changed pocketgen to PocketGen to be in line with git clone
argument parser natively supports default values
fixed critical error (pocket -> protein)
incorrect bash code block
added new details about PocketGen fork
model inference method draft
file cleaning & comments
minor fixes #9, #10
fixed param switch on l6
signature change in model constructor
implemented argument system for main
updated README.md (closes #4)
updated env.yaml (#6 & #7)
fIxed / translated comments (#1)
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