Looks like that might have been fixed.. the parser will throw an error on the
dot but actually parses and matches it okay if component grouping is
specified. The component grouping isn’t actually checked but the disconnected
query matches as expected. Might take a closer look this weekend.
166:('?',0), # Fragments FIX: this can't be done in SMARTS
Note that 166 (*).(*)” or “([!#1]).([!#1]) could also be added (based on the
suffixed comment).
J
On Oct 20, 2014, at 3:56 PM, Geoffrey Hutchison geoff.hutchi...@gmail.com
wrote:
I created pull request on github
On Oct 21, 2014, at 1:13 PM, John May wrote:
Note that 166 (*).(*)” or “([!#1]).([!#1]) could also be added (based on
the suffixed comment).
I don't recall the history of that one.
According to an old email exchange I had with T J O'Donnell in 2008:
#166 is OK as (*).(*) except for SMARTS
That's all I know about that key definition.
Likewise - I’ve seen in a few places but not aware if it’s truly correct.
Extending OB SMARTS to handle component level grouping shouldn’t be too much
work. The parser just needs to label the components of the pattern. The matcher
can then check
Extending OB SMARTS to handle component level grouping shouldn’t be too much
work. The parser just needs to label the components of the pattern. The
matcher can then check this post match (same as stereochem is implemented) by
labelling the connected components.
Awesome. Let me know if
On Tue, Oct 21, 2014 at 6:12 AM, John May john.wilkinson...@gmail.com
wrote:
That's all I know about that key definition.
Likewise - I’ve seen in a few places but not aware if it’s truly correct.
Extending OB SMARTS to handle component level grouping shouldn’t be too
much work. The parser
Thanks Craig,
Looks like that might have been fixed.. the parser will throw an error on the
dot but actually parses and matches it okay if component grouping is specified.
The component grouping isn’t actually checked but the disconnected query
matches as expected. Might take a closer look
Hi all,
Open Babel's MACCS definitions derive from RDKit's. As such, it doesn't
define key 44 because Greg didn't know what OTHER meant.
You can see that in
https://github.com/openbabel/openbabel/blob/master/data/MACCS.txt
with
44:('?',0), # OTHER
Since that time, Accelrys has published a
Hello Andrew,
I created pull request on github [
https://github.com/openbabel/openbabel/pull/96]
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2014-10-20 15:14 GMT+02:00 Andrew Dalke da...@dalkescientific.com:
Hi all,
Open Babel's MACCS definitions derive
I created pull request on github
[https://github.com/openbabel/openbabel/pull/96
https://github.com/openbabel/openbabel/pull/96]
And it's merged. Thanks both to Andrew and Maciek. :-)
-Geoff--
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