ethers_rxn_enum

Combinatorial enumeration of possible RO2->QOOH reactions for ethers using SMILES and SMARTS

S. Y. Mohamed, Y. Kim, S. Kim, R. L. McCormick, manuscript in preparation (to be updated)

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
__pycache__		__pycache__
csv_smiles_to_gjf		csv_smiles_to_gjf
README.md		README.md
chemdraw_for_reactant_gen_7mem.cdxml		chemdraw_for_reactant_gen_7mem.cdxml
chemdraw_for_reactant_gen_8mem.cdxml		chemdraw_for_reactant_gen_8mem.cdxml
enum_rxns.py		enum_rxns.py
qooh_subseq_rxns.ipynb		qooh_subseq_rxns.ipynb
qooh_to_cyc+bscis+olefin+o2qooh+khp.csv		qooh_to_cyc+bscis+olefin+o2qooh+khp.csv
reaction_smarts_test.py		reaction_smarts_test.py
ro2_qooh_5mem.csv		ro2_qooh_5mem.csv
ro2_qooh_5memring.ipynb		ro2_qooh_5memring.ipynb
ro2_qooh_6mem.csv		ro2_qooh_6mem.csv
ro2_qooh_6memring.ipynb		ro2_qooh_6memring.ipynb
ro2_qooh_7mem.csv		ro2_qooh_7mem.csv
ro2_qooh_7memring.ipynb		ro2_qooh_7memring.ipynb
ro2_qooh_8mem.csv		ro2_qooh_8mem.csv
ro2_qooh_8memring.ipynb		ro2_qooh_8memring.ipynb
ro2_qooh_all.csv		ro2_qooh_all.csv

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