I'm using openbabel 2.3.2 for windows.
When converting a mopac-output file (mopac.out, which
is the result of a simple geometry optimization of hydrogen molecule with
mopac2012)
with the option moo (MOPAC output format) the output file
contains the starting geometry BUT NOT the final, optimized
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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