User 55ffa2f197
19-12-2012 13:40:01
For the most part we are OK with the acceptor counts we get from getAcceptorAtomCount() method. We did not quite like C#N is counted as acceptor, and also ester counted as 1, we want it to be 2. Is there a way we can reset the getAcceptorAtomCount()'s default behavior via change parameter setting? Also can you let me know the exact rules (smarts) being used to count acceptor if it is not your proprietory information.
Thanks
Dong
User 851ac690a0
20-12-2012 16:59:38
Hi,
Those atoms are taken as acceptors which have at least a lone pair. Only
a couple of exception exist such as ether oxygen , amide nitrogen, aromatic lone pair
of a hetero atom, and the optionally adjustable sulfur and halogen
atoms.
The lone pair of the nitrile C#N group is a good hydrogen-bonding acceptor. e.g. solubility of alkyl nitriles supported by hydrogen bonding.
In the ester group only the carbonyl Oxygen considered as an acceptor since the hydrogen-bonding of the sp3 Oxygen is less common. Acta Cryst. (2004). B60, 424-432 [ doi:10.1107/S0108768104014442 ]
Jozsi