Ga dba sucrose true #3
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Changes to be committed: new file: .vscode/launch.json new file: DBA_GA_utils.py new file: DBA_mututation.py modified: GA_catalyst.py new file: GA_catalyst_original.py new file: GA_results.out new file: Gibbs_Reaction_Free_Energy/Sucrose_core.mol new file: Input_frag_merge_BO3subs.ipynb new file: MolGpKa new file: Mutation-Crossover-Conformer_generation.ipynb new file: New_reactions.ipynb new file: PBA_data4sim.csv new file: PBA_mutation.py new file: PBAs_pKa_data/PBA_data4sim.csv new file: PBAs_pKa_data/PBAs_molecules.ipynb new file: Untitled.py modified: catalyst/utils.py new file: crossover_edited.py new file: mutate_edited.py new file: pKA_similarity.py new file: run_jupyter.sh Changes not staged for commit: modified: MolGpKa (modified content)
Your branch is up to date with 'origin/GA_DBA_Sucrose_true'. Changes to be committed: modified: MolGpKa
modified: DBA_GA_utils.py modified: GA_catalyst.py new file: Gibbs_Reaction_Free_Energy/CENSO_jobfile.bash new file: Gibbs_Reaction_Free_Energy/CREST-CENSO_utils.py new file: Gibbs_Reaction_Free_Energy/CREST_jobfile.bash new file: Gibbs_Reaction_Free_Energy/Free_energy_scoring.py renamed: Gibbs_Reaction_Free_Energy/Sucrose_core.mol -> Gibbs_Reaction_Free_Energy/Sucrose_core_dummies.mol new file: Gibbs_Reaction_Free_Energy/launcher.bash new file: Gibbs_Reaction_Free_Energy/make_structures.py new file: Gibbs_Reaction_Free_Energy/utils.py modified: linkers2classify/cmplx1.xyz modified: linkers2classify/cmplx10.xyz modified: linkers2classify/cmplx100.xyz deleted: linkers2classify/cmplx101.xyz modified: linkers2classify/cmplx11.xyz modified: linkers2classify/cmplx12.xyz modified: linkers2classify/cmplx13.xyz modified: linkers2classify/cmplx14.xyz modified: linkers2classify/cmplx15.xyz modified: linkers2classify/cmplx16.xyz modified: linkers2classify/cmplx17.xyz modified: linkers2classify/cmplx18.xyz modified: linkers2classify/cmplx19.xyz modified: linkers2classify/cmplx2.xyz modified: linkers2classify/cmplx20.xyz modified: linkers2classify/cmplx21.xyz modified: linkers2classify/cmplx22.xyz modified: linkers2classify/cmplx23.xyz modified: linkers2classify/cmplx24.xyz modified: linkers2classify/cmplx25.xyz modified: linkers2classify/cmplx26.xyz modified: linkers2classify/cmplx27.xyz modified: linkers2classify/cmplx28.xyz modified: linkers2classify/cmplx29.xyz modified: linkers2classify/cmplx3.xyz modified: linkers2classify/cmplx30.xyz modified: linkers2classify/cmplx31.xyz modified: linkers2classify/cmplx32.xyz modified: linkers2classify/cmplx33.xyz modified: linkers2classify/cmplx34.xyz modified: linkers2classify/cmplx35.xyz modified: linkers2classify/cmplx36.xyz modified: linkers2classify/cmplx37.xyz modified: linkers2classify/cmplx38.xyz modified: linkers2classify/cmplx39.xyz modified: linkers2classify/cmplx4.xyz modified: linkers2classify/cmplx40.xyz modified: linkers2classify/cmplx41.xyz modified: linkers2classify/cmplx42.xyz modified: linkers2classify/cmplx43.xyz modified: linkers2classify/cmplx44.xyz modified: linkers2classify/cmplx45.xyz modified: linkers2classify/cmplx46.xyz modified: linkers2classify/cmplx47.xyz modified: linkers2classify/cmplx48.xyz modified: linkers2classify/cmplx49.xyz modified: linkers2classify/cmplx5.xyz modified: linkers2classify/cmplx50.xyz modified: linkers2classify/cmplx51.xyz modified: linkers2classify/cmplx52.xyz modified: linkers2classify/cmplx53.xyz modified: linkers2classify/cmplx54.xyz modified: linkers2classify/cmplx55.xyz modified: linkers2classify/cmplx56.xyz modified: linkers2classify/cmplx57.xyz modified: linkers2classify/cmplx58.xyz modified: linkers2classify/cmplx59.xyz modified: linkers2classify/cmplx6.xyz modified: linkers2classify/cmplx60.xyz modified: linkers2classify/cmplx61.xyz modified: linkers2classify/cmplx62.xyz modified: linkers2classify/cmplx63.xyz modified: linkers2classify/cmplx64.xyz modified: linkers2classify/cmplx65.xyz modified: linkers2classify/cmplx66.xyz modified: linkers2classify/cmplx67.xyz modified: linkers2classify/cmplx68.xyz modified: linkers2classify/cmplx69.xyz modified: linkers2classify/cmplx7.xyz modified: linkers2classify/cmplx70.xyz modified: linkers2classify/cmplx71.xyz modified: linkers2classify/cmplx72.xyz modified: linkers2classify/cmplx73.xyz modified: linkers2classify/cmplx74.xyz modified: linkers2classify/cmplx75.xyz modified: linkers2classify/cmplx76.xyz modified: linkers2classify/cmplx77.xyz modified: linkers2classify/cmplx78.xyz modified: linkers2classify/cmplx79.xyz modified: linkers2classify/cmplx8.xyz modified: linkers2classify/cmplx80.xyz modified: linkers2classify/cmplx81.xyz modified: linkers2classify/cmplx82.xyz modified: linkers2classify/cmplx83.xyz modified: linkers2classify/cmplx84.xyz modified: linkers2classify/cmplx85.xyz modified: linkers2classify/cmplx86.xyz modified: linkers2classify/cmplx87.xyz modified: linkers2classify/cmplx88.xyz modified: linkers2classify/cmplx89.xyz modified: linkers2classify/cmplx9.xyz modified: linkers2classify/cmplx90.xyz modified: linkers2classify/cmplx91.xyz modified: linkers2classify/cmplx92.xyz modified: linkers2classify/cmplx93.xyz modified: linkers2classify/cmplx94.xyz modified: linkers2classify/cmplx95.xyz modified: linkers2classify/cmplx96.xyz modified: linkers2classify/cmplx97.xyz modified: linkers2classify/cmplx98.xyz modified: linkers2classify/cmplx99.xyz
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