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Update charge for Val5, and N #2929

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Update charge for Val5, and N #2929

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26a6ceb
adding increment and devrement chanrge for val5 and N atomtypes
kirkbadger18 Apr 17, 2026
de787dc
Merge branch 'ReactionMechanismGenerator:main' into update_charge_Val5
kirkbadger18 Apr 17, 2026
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4 changes: 2 additions & 2 deletions rmgpy/molecule/atomtype.py
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Original file line number Diff line number Diff line change
Expand Up @@ -711,7 +711,7 @@ def get_features(self):
ATOMTYPES['R!H'].set_actions(increment_bond=['R!H'], decrement_bond=['R!H'], form_bond=['R!H'], break_bond=['R!H'], increment_radical=['R!H'], decrement_radical=['R!H'], increment_lone_pair=['R!H'], decrement_lone_pair=['R!H'], increment_charge=['R!H'], decrement_charge=['R!H'])
ATOMTYPES['R!H!Val7'].set_actions(increment_bond=['R!H!Val7'], decrement_bond=['R!H!Val7'], form_bond=['R!H!Val7'], break_bond=['R!H!Val7'], increment_radical=['R!H!Val7'], decrement_radical=['R!H!Val7'], increment_lone_pair=['R!H!Val7'], decrement_lone_pair=['R!H!Val7'], increment_charge=[], decrement_charge=[])
ATOMTYPES['Val4'].set_actions(increment_bond=['Val4'], decrement_bond=['Val4'], form_bond=['Val4'], break_bond=['Val4'], increment_radical=['Val4'], decrement_radical=['Val4'], increment_lone_pair=['Val4'], decrement_lone_pair=['Val4'],increment_charge=[], decrement_charge=[])
ATOMTYPES['Val5'].set_actions(increment_bond=['Val5'], decrement_bond=['Val5'], form_bond=['Val5'], break_bond=['Val5'], increment_radical=['Val5'], decrement_radical=['Val5'], increment_lone_pair=['Val5'], decrement_lone_pair=['Val5'],increment_charge=[], decrement_charge=[])
ATOMTYPES['Val5'].set_actions(increment_bond=['Val5'], decrement_bond=['Val5'], form_bond=['Val5'], break_bond=['Val5'], increment_radical=['Val5'], decrement_radical=['Val5'], increment_lone_pair=['Val5'], decrement_lone_pair=['Val5'],increment_charge=['Val5'], decrement_charge=['Val5'])
ATOMTYPES['Val6'].set_actions(increment_bond=['Val6'], decrement_bond=['Val6'], form_bond=['Val6'], break_bond=['Val6'], increment_radical=['Val6'], decrement_radical=['Val6'], increment_lone_pair=['Val6'], decrement_lone_pair=['Val6'],increment_charge=[], decrement_charge=[])
ATOMTYPES['Val7'].set_actions(increment_bond=['Val7'], decrement_bond=['Val7'], form_bond=['Val7'], break_bond=['Val7'], increment_radical=['Val7'], decrement_radical=['Val7'], increment_lone_pair=['Val7'], decrement_lone_pair=['Val7'],increment_charge=[], decrement_charge=[])

Expand Down Expand Up @@ -746,7 +746,7 @@ def get_features(self):
ATOMTYPES['C2tc'].set_actions(increment_bond=[], decrement_bond=['C2d'], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['Ct'], increment_charge=[], decrement_charge=[])
ATOMTYPES['Cq'].set_actions(increment_bond=[], decrement_bond=['Ct'], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[])

ATOMTYPES['N'].set_actions(increment_bond=['N'], decrement_bond=['N'], form_bond=['N'], break_bond=['N'], increment_radical=['N'], decrement_radical=['N'], increment_lone_pair=['N'], decrement_lone_pair=['N'],increment_charge=[], decrement_charge=[])
ATOMTYPES['N'].set_actions(increment_bond=['N'], decrement_bond=['N'], form_bond=['N'], break_bond=['N'], increment_radical=['N'], decrement_radical=['N'], increment_lone_pair=['N'], decrement_lone_pair=['N'],increment_charge=['N'], decrement_charge=['N'])
ATOMTYPES['N0sc'].set_actions(increment_bond=[], decrement_bond=[], form_bond=['N0sc'], break_bond=['N0sc'], increment_radical=['N0sc'], decrement_radical=['N0sc'], increment_lone_pair=[], decrement_lone_pair=['N1s', 'N1sc'],increment_charge=[], decrement_charge=[])
ATOMTYPES['N1s'].set_actions(increment_bond=['N1dc'], decrement_bond=[], form_bond=['N1s'], break_bond=['N1s'], increment_radical=['N1s'], decrement_radical=['N1s'], increment_lone_pair=['N0sc'], decrement_lone_pair=['N3s', 'N3sc'],increment_charge=[], decrement_charge=[])
ATOMTYPES['N1sc'].set_actions(increment_bond=[], decrement_bond=[], form_bond=['N1sc'], break_bond=['N1sc'], increment_radical=['N1sc'], decrement_radical=['N1sc'], increment_lone_pair=[], decrement_lone_pair=['N3s', 'N3sc'],increment_charge=[], decrement_charge=[])
Expand Down
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