Dear Paolo, Thank you very much. I'll test this and revert to you. Have a nice day. Best regards, Quoc-Tuan
> Le 10 mai 2020 à 13:09, Paolo Tosco <paolo.tosco.m...@gmail.com > mailto:paolo.tosco.m...@gmail.com > a écrit : > > > Dear Quoc-Tuan, > > I think I have come with a reasonably fast algorithm that seems to be > more robust: > > https://gist.github.com/ptosco/dc4d27153e6e8e45aed654761e4d7409 > > Cheers, > p. > > On 06/05/2020 09:11, Quoc-Tuan DO wrote: > > > > Dear Paolo, > > > > > > > > Thank you again for your code. Sorry for bothering you again. It > works > > all fine for monoterpenes but not for diterpenes, sesquiterpenes nor > > triterpenes. > > > > > > > > pattern: C~C~C(~C)~C > > > > > > > > mol1: > CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C([C@@H]2CC/C(=C/C(=O)O)/C)C)C > > > > > > > > => ((17, 18, 19, 20, 23), (16, 24, 13, 14, 15), (8, 9, 4, 12, 7)) > > > > > > > > It should find 4 distinct units. > > > > > > > > mol2: > OCC12CCC(C2C2C(CC1)(C)C1(C)CCC3C(C1CC2)(C)CCC(C3(C)C)O)C(=C)C > > > > > > > > => ((16, 25, 27, 17, 15), (18, 19, 12, 13, 14), (1, 2, 5, 6, 7)) > > > > > > > > It should find 6 distinct units. > > > > > > > > I tried with a smarts version of the pattern > > [#6]~[#6]~[#6](~[#6])~[#6], but got the same results as with smiles. > > > > > > > > What do you think? Is there something missing in the query? > > > > > > > > Thanks for your time, > > > > > > > > Best regards, > > > > > > > > QT > > > > > > > > > > > > Le 05/05/2020 à 14:52, Paolo Tosco a écrit : > > > > > > > > >> Dear Quoc-Tuan, > >> > >> this should do what you need: > >> > >> https://gist.github.com/ptosco/dc4d27153e6e8e45aed654761e4d7409 > >> > >> Cheers, > >> p. > >> > > >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
