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Code for optimizing Rosetta's energy function using features of small molecules and macromolecules

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12 Commits
scripts
scripts
 
 
README.md
README.md
 
 
alljobs
alljobs
 
 
alljobs.relax
alljobs.relax
 
 
calc1dboltzmann.pl
calc1dboltzmann.pl
 
 
cartminpack.script
cartminpack.script
 
 
ddg.xml
ddg.xml
 
 
distdstr_0.3.py
distdstr_0.3.py
 
 
distr_new.REF
distr_new.REF
 
 
exp_desolvation.pl
exp_desolvation.pl
 
 
features.xml
features.xml
 
 
fitref_v5.cc
fitref_v5.cc
 
 
global.lock
global.lock
 
 
optimize.dask.py
optimize.dask.py
 
 
refine.xml
refine.xml
 
 
run_cleanup.sh
run_cleanup.sh
 
 
run_core_single.sh
run_core_single.sh
 
 
run_docking_single.sh
run_docking_single.sh
 
 
run_expsol_single.sh
run_expsol_single.sh
 
 
run_interface_single.sh
run_interface_single.sh
 
 
run_liqrescore.sh
run_liqrescore.sh
 
 
run_mintest_single.sh
run_mintest_single.sh
 
 
run_relax.sh
run_relax.sh
 
 
run_rescore_single.sh
run_rescore_single.sh
 
 
run_ssm_single.sh
run_ssm_single.sh
 
 
run_stability_test.sh
run_stability_test.sh
 
 
run_xtalgrads_single.sh
run_xtalgrads_single.sh
 
 
sbatch_optimize.sh
sbatch_optimize.sh
 
 
static_liqsim.pl
static_liqsim.pl
 
 
wts_beta_cart.wts
wts_beta_cart.wts
 
 
wts_liqsim.wts
wts_liqsim.wts
 
 

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dualoptE: Code for optimizing Rosetta's energy function using features of small molecules and macromolecules

This repository has a computational pipeline for optimize Rosetta's energy function using the strategy from Park et al., 2016, J. Chem. Theory Comput.

Organization of code

  • optimize.dask.py: a Python script that carries out the pipeline

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Code for optimizing Rosetta's energy function using features of small molecules and macromolecules

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