Files
rdkit/Code/GraphMol/CIPLabeler/Digraph.cpp
Dan Nealschneider a4fe959523 Simple speed up for CIPLabeler (#7826)
* Speed up CIPLabeler

std::list is almost never the data structure that you want. vector
uses fewer allocations, and the data has better locality. This
speeds up the CIPLabeler on some protein examples by about 2x.

* Greg's recommendation to use std::vector

It's just as fast. For my example, this made queue sizes of like
1,186,390. Reserving ahead doesn't affect performance.
2024-10-01 04:11:03 +02:00

5.4 KiB