GitHub - ndricke/autoqmol: Temporary Repo for autoq

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
.gitignore		.gitignore
BindingSiteFragment.py		BindingSiteFragment.py
ChemData.py		ChemData.py
ModificationDictionary.py		ModificationDictionary.py
Modifications2.py		Modifications2.py
O2_binding.py		O2_binding.py
OrderedFunctionalize.py		OrderedFunctionalize.py
Qdata.py		Qdata.py
SelectAndModify4.py		SelectAndModify4.py
__init__.py		__init__.py
add_o2_frozen.py		add_o2_frozen.py
decoration_manager.py		decoration_manager.py
find_O2.py		find_O2.py
functionalize_catalyst.py		functionalize_catalyst.py
functionalize_with_O2.py		functionalize_with_O2.py
modify_all.py		modify_all.py
opt_coords.py		opt_coords.py
pickle_qout.py		pickle_qout.py
qcIn.py		qcIn.py
qcMultIn.py		qcMultIn.py