macro_analyzer

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

Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
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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