Re: [Open Babel] stereo config question

We neither have R/S perception nor E/Z. - Noel On 19 November 2013 00:17, Dimitri Maziuk wrote: > Someone familiar with OB's stereo perception (Geoff?) > > -- is there a way to get 'R' and 'S' labels from one of the *Stereo classes? > > Also, is there a way to find E and Z labels for a bond? --

Re: [Open Babel] Problem for compiling the example files

Hello, I want to give an update of my problem in case other people face it in the future. I solved it only partially. Here is what I did, after installing on Virtualbox a clean Ubuntu Gnome 13.10 64bits system, and downloading the openbabel source (I tried with 2.3.1 and 2.3.2 the same procedure):

Re: [Open Babel] Problem for compiling the example files

When running "make" with the CMakeLists.txt, use instead "VERBOSE=1 make" and you can see the commands to g++. This may help answer your questions. - Noel On 17 November 2013 22:56, Nicolas Cheron wrote: > Hello, > > I want to give an update of my problem in case other people face it in the > fu

Re: [Open Babel] Problem for compiling the example files

Hi Nicolas, in my case (also Ubuntu) the problem was that I had to move the -lopenbabel to the end of the line. Seems like your's might be the same problem ? Also I'd recommend to split your command in two, first a compile and then the linking command. That way it's easier to locate problems.

Re: [Open Babel] Problem for compiling the example files

I'll update the docs... On 19 November 2013 15:03, rafel israels wrote: > Hi Nicolas, > > in my case (also Ubuntu) the problem was that I had to move the > -lopenbabel to the end of the line. Seems like your's might be the same > problem ? > > Also I'd recommend to split your command in two, fi

Re: [Open Babel] stereo config question

On 2013-11-19 03:09, Noel O'Boyle wrote: > We neither have R/S perception nor E/Z. OK, thanks. Dima -- Shape the Mobile Experience: Free Subscription Software experts and developers: Be at the forefront of tech innovat

[Open Babel] Openbabel system library compiled for Centos

Dear All, Currently we are developing a Java application in Cent OS, and facing difficulty to integrate Openbabel API: I have attached Sample Test Code, Errors received and System library file details here by. Appreciate if someone can guide us to overcome this issue. If possible, Could someo

Re: [Open Babel] Openbabel system library compiled for Centos

On Tue, Nov 19, 2013 at 7:17 AM, H Rajesh wrote: > Dear All, > > > > Currently we are developing a Java application in Cent OS, and facing > difficulty to integrate Openbabel API: > > *.* > > *Error received while compiling the Sample Test code* > > Exception in thread "main" java.lang.Unsati

[Open Babel] baPHPel

Hello, I'd like to share with you my work involving PHP OpenBabel bindings: baPHPel. Basically it's pybel for php, and was intended to be as close API-wise as possible. So now you can do in php: https://github.com/mwojcikowski/openbabel/commit/288011f9b0672fb53e83423235dfa87580be442b There are fe

Re: [Open Babel] Openbabel system library compiled for Centos

On 11/19/2013 10:05 AM, Craig James wrote: > On Tue, Nov 19, 2013 at 7:17 AM, H Rajesh wrote: >> Currently we are developing a Java application in Cent OS, and facing >> difficulty to integrate Openbabel API: ... > The first thing to check is whether your CentOS system came with OpenBabel > already

[Open Babel] Announcement: ChemicalToolBox

ChemcialToolBox: A Galaxy of cheminformatic tools in a web browser I am very happy to finally announce the first release of ChemicalToolBox! ChemicalToolBox (CTB) is an open source project that aims for reproducible, transparent and easy accessible cheminformatic research. It is based on the Gala