Talk:Calculate TPSA

A couple problems with this one: Greglandrum 20:51, March 1, 2010 (UTC)
 * 1) The first SMARTS pattern in the sample file -- [N0;H0;D1;v3] -- is, I'm pretty sure, illegal SMARTS. It should be [N+0;H0;D1;v3]
 * 2) The example moleculem, caffeine, contains one of those wonderful ring systems where one can argue about aromaticity. For toolkits that consider the six-ring to be aromatic (e.g. the RDKit), the TPSA is 61.82

The value example value of the PSA originally provided was incorrect according to Peter Ertl's online calculator.

Greglandrum 04:22, June 21, 2010 (UTC)