Hi all,
With file.smi being
C1=CC=CC=C1 single-double
c1ccccc1 aro
c1ccccc1N
obgrep C1=CC=CC=C1 file.smi
gives no output. But in my opinion, all 3 molecules should be matched.
I'm pretty sure this problem was already discussed, but I found only this
post
http://forums.openbabel.org/Fw-Re-substructure-search-problem-td4655860.html
These problems may be related?
And the output of
obgrep c1ccccc1 file.smi
is:
c1ccccc1 single-double
c1ccccc1 aro
c1ccccc1N aro
It's fine, apart the 3rd compound name (there should be no compound name).
In my tests, a no-name compound has the name of the preceding molecule
(this preceding molecule being matched or not).
Regards,
Pascal
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