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Added increment_charge and decrement_charge to Rx
and Rx!H atom types
1 parent 0acb668 commit 5645923

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Lines changed: 2 additions & 2 deletions

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rmgpy/molecule/atomtype.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -698,8 +698,8 @@ def get_features(self):
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single=[0,1], all_double=[0], r_double=[], o_double=[], s_double=[], triple=[0], quadruple=[0], benzene=[0], lone_pairs=[3], charge=[0])
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# examples for F1s: HF, [F], FO, CH3F, F2
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ATOMTYPES['Rx'].set_actions(increment_bond=['Rx'], decrement_bond=['Rx'], form_bond=['Rx'], break_bond=['Rx'], increment_radical=['Rx'], decrement_radical=['Rx'], increment_lone_pair=['Rx'], decrement_lone_pair=['Rx'])
702-
ATOMTYPES['Rx!H'].set_actions(increment_bond=['Rx!H'], decrement_bond=['Rx!H'], form_bond=['Rx!H'], break_bond=['Rx!H'], increment_radical=['Rx!H'], decrement_radical=['Rx!H'], increment_lone_pair=['Rx!H'], decrement_lone_pair=['Rx!H'])
701+
ATOMTYPES['Rx'].set_actions(increment_bond=['Rx'], decrement_bond=['Rx'], form_bond=['Rx'], break_bond=['Rx'], increment_radical=['Rx'], decrement_radical=['Rx'], increment_lone_pair=['Rx'], decrement_lone_pair=['Rx'], increment_charge=['Rx'], decrement_charge=['Rx'])
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ATOMTYPES['Rx!H'].set_actions(increment_bond=['Rx!H'], decrement_bond=['Rx!H'], form_bond=['Rx!H'], break_bond=['Rx!H'], increment_radical=['Rx!H'], decrement_radical=['Rx!H'], increment_lone_pair=['Rx!H'], decrement_lone_pair=['Rx!H'], increment_charge=['Rx!H'], decrement_charge=['Rx!H'])
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ATOMTYPES['e'].set_actions(increment_bond=[], decrement_bond=[], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[])
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