3SP2 topological descriptor would be good to have if the rest are not implemented :-)
Robert Stones <[EMAIL PROTECTED]> wrote: > 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 > ------------------------------------------------------------------------- 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
