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This is a public source for the files reported in "Automatization of Generic Shapes for Macrocycle Conformational Sampling"

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AngelRuizMoreno/Macro_analyzer

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Data_sets

Data_sets

 
 

Sampling_time

Sampling_time

 
 

Crystal_strctures.sdf

Crystal_strctures.sdf

 
 

ETKDG_rdkit_confs_generator.py

ETKDG_rdkit_confs_generator.py

 
 

MMFF94_confs_generator.py

MMFF94_confs_generator.py

 
 

Macrocycle_analyzer_V8.py

Macrocycle_analyzer_V8.py

 
 

Macrocycle_extractor_V2.py

Macrocycle_extractor_V2.py

 
 

README.md

README.md

 
 

UFF_confs_generator.py

UFF_confs_generator.py

 
 

time_calculator.sh

time_calculator.sh

 
 

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macro_analyzer

This is a public repository for the files reported in "Automatization of Generic Shapes for Macrocycle Conformational Sampling"

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This is a public source for the files reported in "Automatization of Generic Shapes for Macrocycle Conformational Sampling"

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