Acceptor site count

User b9a0a9ae20

24-10-2012 12:58:13



I'm trying to understand how the acceptor site works, and the difference with acceptor count.

From an old post I saw that acceptor site will count the lone pair on an atom. However if I try to count the number of acceptor site in a molecule like CCOCC, Marvin Sketch displays 1 acceptor count; and 1 acceptor site. Even if the oxygen atom has 2 lone pairs.

So in which situation the acceptor site is different from acceptor count?

Thank you



PS: I don't have a problem with donor count and donor site

User 851ac690a0

29-10-2012 15:00:09



Yes, the potential hydrogen bond ability of an atom proportional with  its lone pair count .

A similar  question about  the acceptors:


There have been a bug in the result output  ,therefore, it is strange to figure out how  the acceptor calculation is done. I have fixed this bug . The fixed version will be available in the 5.12 version in December. 

The difference between the acceptor sites / counts are can be seen well on the attached figure. The "Lone pair count" is equal with the acceptor site count. ( halogen is acceptor or not  is an optionally adjustable parameter).

Thanks for reporting this bug.


User b9a0a9ae20

29-10-2012 15:04:18

Hi Jozsi,

Thank you for the answer and the pictures.