@@ -698,8 +698,8 @@ def get_features(self):
698698 single = [0 ,1 ], all_double = [0 ], r_double = [], o_double = [], s_double = [], triple = [0 ], quadruple = [0 ], benzene = [0 ], lone_pairs = [3 ], charge = [0 ])
699699# examples for F1s: HF, [F], FO, CH3F, F2
700700
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' ])
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' ] )
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' ], increment_charge = [ 'Rx!H' ], decrement_charge = [ 'Rx!H' ] )
703703
704704ATOMTYPES ['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 = [])
705705
0 commit comments