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 mailto:paolo.tosco.m...@gmail.com > a écrit :
>
>
> Dear Quoc-Tuan,
>
> I think I have come with a reasonably fast algorithm that seems to
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.
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,
Dear Paolo,
this answers my question as well, but in an unexpected way.
Best,
Jean-Marc
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.
On 05/05/2020 11:52, Quoc-Tuan
Dear Quoc-Tuan,
this should do what you need:
https://gist.github.com/ptosco/dc4d27153e6e8e45aed654761e4d7409
Cheers,
p.
On 05/05/2020 11:52, Quoc-Tuan DO wrote:
Dear Paolo,
Thank you for your reply.
I understand now... I did not use uniquify option first then only
uniquify=True. I
Dear Paolo,
Thank you for your reply.
I understand now... I did not use uniquify option first then only
uniquify=True. I thought the default would be uniquify=False.
Actually my problem is to find 2 distinct units of isoprene
(pattern) in the borneol (smiles) as
Dear Quoc-Tuan,
GetSubstructMatches() tries to find isoprene at all positions where this
is possible.
You may want to test your SMARTS and its matching with structures at
this great place:
https://smartsview.zbh.uni-hamburg.de/
Maybe you would prefer to known whether borneol
follows the
Dear Quoc-Tuan,
On 04/05/2020 09:10, Greenpharma S.A.S. wrote:
Dear All,
Please could you help with the following problem (I could not find
answers in discussion list) ?
pattern='C~C~C(~C)~C'
smiles='O[C@H]1C[C@H]2C([C@@]1(C)CC2)(C)C'
pat = Chem.MolFromSmiles(pattern)
mol =
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