Buttsgroup
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mol_translator
mol_translator PublicConvert molecules from files to python objects to other files.
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IMPG2-testing-data
IMPG2-testing-data PublicDataset containing molecules used in assessing IMPG2 performance
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NMR-Workflow
NMR-Workflow PublicGroup version of the scripts to run multiple Gaussian NMR calculations
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- EMS Public
Efficient Molcular Storage - Comprehensive package for the processing of chemical data and associated properties
Buttsgroup/EMS’s past year of commit activity - krr_optimisation Public
Modules for hyper-parameter tuning for kernel ridge regression models from imp_core
Buttsgroup/krr_optimisation’s past year of commit activity
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