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.gitignore
.gitignore
 
 
LICENSE
LICENSE
 
 
README.md
README.md
 
 
app.py
app.py
 
 
change_sdf_to_smiles.py
change_sdf_to_smiles.py
 
 
environment.yml
environment.yml
 
 
fragments.sdf
fragments.sdf
 
 
fragments.smi
fragments.smi
 
 
gtm.py
gtm.py
 
 
logS_molecules_1290.smi
logS_molecules_1290.smi
 
 
main_structure.mol
main_structure.mol
 
 
make_fragments.py
make_fragments.py
 
 
make_repeating_unit_homo.py
make_repeating_unit_homo.py
 
 
molecules_with_logS.csv
molecules_with_logS.csv
 
 
molecules_with_multi_y.csv
molecules_with_multi_y.csv
 
 
monomer.mol
monomer.mol
 
 
monomer_pet.mol
monomer_pet.mol
 
 
package-list.txt
package-list.txt
 
 
sample_main_fragments.smi
sample_main_fragments.smi
 
 
sample_main_fragments_logS.smi
sample_main_fragments_logS.smi
 
 
sample_sub_fragments.smi
sample_sub_fragments.smi
 
 
settings_of_target_ys.csv
settings_of_target_ys.csv
 
 
structure_generator.py
structure_generator.py
 
 
structure_generator_based_on_r_group_all_combinations.py
structure_generator_based_on_r_group_all_combinations.py
 
 
structure_generator_based_on_r_group_ga.py
structure_generator_based_on_r_group_ga.py
 
 
structure_generator_based_on_r_group_ga_multi_y.py
structure_generator_based_on_r_group_ga_multi_y.py
 
 
structure_generator_based_on_r_group_ga_multi_y_gtmr.py
structure_generator_based_on_r_group_ga_multi_y_gtmr.py
 
 
structure_generator_based_on_r_group_random.py
structure_generator_based_on_r_group_random.py
 
 

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Structure Generator based on R-Group (SGRG)

For more details of structure_generator_based_on_r_group_all_combinations.py, please go to https://datachemeng.com/structure_generator_based_on_r_group/.

For more details of structure_generator_based_on_r_group_random.py, please go to https://datachemeng.com/sgrg_random/.

For more details of structure_generator_based_on_r_group_ga.py and structure_generator_based_on_r_group_ga_multi_y.py, please go to https://datachemeng.com/sgrg_bo/.

For more details of structure_generator_based_on_r_group_ga_multi_y_gtmr.py, please go to https://datachemeng.com/sgrg_gtmr/.

Reference of sample dataset: T. J. Hou, K. XiaW. Zhang, X. J. Xu, J. Chem. Inf. Comput. Sci., 2004, 44, 266-275, https://doi.org/10.1021/ci034184n

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Structure Generator based on R-Group (SGRG)

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