Are Topological CTYPES Available ? 1SP1 triply bound carbon bound to one other carbon 2SP1 triply bound carbon bound to two other carbons 1SP2 doubly hound carbon bound to one other carbon 2SP2 doubly bound carbon bound to two other carbons 3SP2 doubly bound carbon bound to three other carbons 1SP3 singly bound carbon bound to one other carbon 2SP3 singly bound carbon bound to two other carbons 3SP3 singly bound carbon bound to three other carbons 4SP3 singly bound carbon bound to four other carbons Rajarshi Guha <[EMAIL PROTECTED]> wrote:
> > On Sep 27, 2007, at 11:24 AM, Robert Stones wrote: > >> Great >> >> If you could get the last two implemented Topological DMCON MOLC-3 >> and DMCHI (S) >> S7CH - would be tops. > > OK, S7CH is implemented (in ChiChainDescriptor and is called SCH-7) > along with the valence version of the descriptor. However, I think > it's going to be slow for larger molecules because it has to look for > 23 fragments. > > More generally, can anybody describe what a 7th order chain is? > > My understanding is that it must be 7 atoms, containing a ring. This > means it can be > > 1. 6-member ring with 1 branch - C1CCCCC1C > 2. 5 member ring with various branches - C1CCCC1(C)(C) or C1CCCC1CC etc > 3. 4-member ring with various branches ... > 4. 3 member ring with various branches ... > > I think I have all the possible cases of 4), but I might be wrong! > > I have a feeling that this is overly complex and I seem to have heard > that Molconz-Z uses a simplified definition of n'th order chains. > > BTW, I think hydrogen addition is not working as the unit tests are > failing for the valence versions. So the values are probably wrong at > the moment > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > 667: > The neighbor of the beast. > > ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
