Re: [Open Babel] problem with aromaticity

2012-08-27 Thread Tim Vandermeersch
Hi Igor, On Mon, Aug 27, 2012 at 11:17 PM, Igor Filippov wrote: > I'd like to pitch in about the changes in aromaticity perception - it > looks like the more recent version of OB (2.3.1) is not recognizing one > of the rings in the attached image as aromatic. I set atomic numbers for > Z and D to

Re: [Open Babel] problem with aromaticity

2012-08-27 Thread Igor Filippov
I'd like to pitch in about the changes in aromaticity perception - it looks like the more recent version of OB (2.3.1) is not recognizing one of the rings in the attached image as aromatic. I set atomic numbers for Z and D to 0. I think the behavior was different before. I would much prefer to see

Re: [Open Babel] Compiling latest openbabel source code (MacOSX) - conformer.o

2012-08-27 Thread Ken Smith
OK. Many thanks Geoff. Though it might be something like that. Ken On 27 Aug 2012, at 16:33, Geoffrey Hutchison wrote: >> Having problems compiling latest source code for Openbabel on Mac OS X >> (Lion). Don't think the error is a Mac issue, but I'll let you judge... >> Cmake and make ou

Re: [Open Babel] Compiling latest openbabel source code (MacOSX) - conformer.o

2012-08-27 Thread Geoffrey Hutchison
> Having problems compiling latest source code for Openbabel on Mac OS X > (Lion). Don't think the error is a Mac issue, but I'll let you judge... > Cmake and make output below. This was just posted to openbabel-devel. A recent commit (r4990) broke things. I'll make sure it's fixed later toda

[Open Babel] Compiling latest openbabel source code (MacOSX) - conformer.o

2012-08-27 Thread Ken Smith
Folks Having problems compiling latest source code for Openbabel on Mac OS X (Lion). Don't think the error is a Mac issue, but I'll let you judge... Cmake and make output below. Any ideas? Cheers, Ken cmake -DCMAKE_INSTALL_PREFIX=/usr/local -DPYTHON_BINDINGS=ON -DRUN_SWIG=ON -DEIGEN3_INC