icosane has roughly 0.2 ms of algorithm work but about 1–2 ms wall time. Gate the unconditional graph dump (line 48) behind a verbosity option, parse fixed molfile fields without per-line istringstream, and add an in-process batch/library interface. This will improve quick-suite and multi-molecule throughput but will not materially affect profile workloads.
icosane has roughly 0.2 ms of algorithm work but about 1–2 ms wall time. Gate the unconditional graph dump (line 48) behind a verbosity option, parse fixed molfile fields without per-line istringstream, and add an in-process batch/library interface. This will improve quick-suite and multi-molecule throughput but will not materially affect profile workloads.