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
