On Wed, Aug 20, 2008 at 9:17 PM, Evgueni Kolossov <[email protected]> wrote: > So, RingInfo::numRings return the number of smallest rings?
Basically yes. If you used the standard ring-finding code (called by the sanitization algorithms that the standard molecule parsers unless you tell them not to), then a molecule's ringInfo structure contains a symmetrized set of smallest rings. This is basically the SSSR set but it contains an extra ring in cases like cubane - C12C3C4C1C5C4C3C25 - 5 SSSR rings, 6 symmetrized SSR rings; or adamantane - C1C2CC3CC1CC(C2)C3 - 3 SSSR rings, 4 symmetrized SSR rings. -greg
