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Fixed several incorrect adjacency lists with bonds listed in only one direction or between wrong atom indices. Commented out a few items in libraries that don't have corresponding entries in the dictionary. Fixed a rate rule to use an integer index (not "100_R2"). These changes help make the database importable into RMG-Py, which has more tight error-checking.
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2 changes: 1 addition & 1 deletion
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databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/forbiddenGroups.txt
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,3 +1,3 @@ | ||
1and3_bound | ||
1 *3 (R!H) 1 {2,{S,D}} | ||
1 *3 R!H 1 {2,{S,D}} | ||
2 *1 Cs 0 {1,{S,D}} |
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