| rcpp_check_golden_rules | R Documentation |
Tests molecular formula against Senior's valences, H/C ratio, heteroatom ratios, and DBE.
rcpp_check_golden_rules(
formula,
z = 0L,
min_hc = 0.1,
max_hc = 6,
max_dbe = 40
)
formula |
Character molecular formula string. |
z |
Charge state (default: 0). |
min_hc |
Minimum H/C ratio (default: 0.1). |
max_hc |
Maximum H/C ratio (default: 6.0). |
max_dbe |
Maximum DBE (default: 40.0). |
A list with rule pass/fail booleans and summary details.
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