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De-lint bonds.py

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Nathan Baker
2020-05-21 19:29:54 -07:00
parent 51a59f9979
commit 013167026f
2 changed files with 185 additions and 233 deletions
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4
propka/calculations.py
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@@ -32,7 +32,7 @@ def setup_bonding_and_protonation(parameters, molecular_container):
def setup_bonding(parameters, molecular_container):
# make bonds
my_bond_maker = propka.bonds.bondmaker()
my_bond_maker = propka.bonds.BondMaker()
my_bond_maker.find_bonds_for_molecules_using_boxes(molecular_container)
return my_bond_maker
@@ -53,7 +53,7 @@ def setup_bonding_and_protonation_30_style(parameters, molecular_container):
protonate_30_style(molecular_container)
# make bonds
my_bond_maker = propka.bonds.bondmaker()
my_bond_maker = propka.bonds.BondMaker()
my_bond_maker.find_bonds_for_molecules_using_boxes(molecular_container)
return