Should the SMARTS query “[CH2][NH2]” be expected to match charged amines (e.g. R-CH2-[NH2+]-CH2-R ) ?
If the SMARTS query does not specify any charge, should the hits include only neutral atoms, or atoms with any charge?
Mikhail Rybalkin
[ Editor ]
from Российская Федерация
Yes, it should. You can specify the neutral charge as +0.
This is an example from Daylight SMARTS tutorial:
[#7,C;+0,+1] means atoms that (are Nitrogens or are aliphatic Carbons) and (are neutral or positively charged)You can find other example on their page: http://www.daylight.com/dayhtml_tutorials/languages/smarts/index.html
