[Open Babel] problem converting mopac output

2014-10-20 Thread Weis, Patrick (IPC)
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

[Open Babel] MACCS key 44

2014-10-20 Thread Andrew Dalke
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

Re: [Open Babel] MACCS key 44

2014-10-20 Thread Maciek Wójcikowski
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

Re: [Open Babel] MACCS key 44

2014-10-20 Thread Geoffrey Hutchison
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-- Comprehensive Server