Re: [OpenBabel-Devel] virtual function visibility

2011-09-15 Thread kc
Hi Yuecalli I have the same problem as you have in installing mychem...did you manage to resolve it? If so, would you kindly let me know how as well? Thanks alot! -- View this message in context: http://forums.openbabel.org/virtual-function-visibility-tp3213533p3817048.html Sent from the openb

[OpenBabel-Devel] [ openbabel-Bugs-3410220 ] 3D atom connectivity error in pdbqt

2011-09-15 Thread SourceForge . net
Bugs item #3410220, was opened at 2011-09-15 14:51 Message generated for change (Tracker Item Submitted) made by ianlscott1 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3410220&group_id=40728 Please note that this message will contain a full copy of th

Re: [OpenBabel-Devel] InChI Key filter?

2011-09-15 Thread Chris Morley
On 15/09/2011 17:36, Geoffrey Hutchison wrote: >> From what I can tell, it's not currently possible to filter >> based on the InChI key, only a full InChI, correct? It was, but I've just added the feature to the development code (as a descriptor called "inchikey"). Chris -

[OpenBabel-Devel] InChI Key filter?

2011-09-15 Thread Geoffrey Hutchison
>From what I can tell, it's not currently possible to filter based on the InChI >key, only a full InChI, correct? Thanks, -Geoff -- Doing More with Less: The Next Generation Virtual Desktop What are the key obstacles tha

[OpenBabel-Devel] [ openbabel-Patches-3409984 ] Check supplied internal coordinate vector

2011-09-15 Thread SourceForge . net
Patches item #3409984, was opened at 2011-09-15 17:54 Message generated for change (Tracker Item Submitted) made by th9 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3409984&group_id=40728 Please note that this message will contain a full copy of the co

Re: [OpenBabel-Devel] CDash Tests and 2.3.1

2011-09-15 Thread Geoffrey Hutchison
> Hrm, is 2.3.1 going to be released from the openbabel-2-3-x subversion > branch? There has not been a lot of activity there (no commit in 4 > months, AFAICT), so maybe I am looking at the wrong tree? Unfortunately, my attention has been elsewhere. But you'll see plenty of commits soon. I've be

Re: [OpenBabel-Devel] CDash Tests and 2.3.1

2011-09-15 Thread Noel O'Boyle
On 15 September 2011 11:48, Michael Banck wrote: > Hi, > > On Tue, Sep 13, 2011 at 01:50:47PM -0400, Geoffrey Hutchison wrote: >> OK, I think it's more than overdue to release 2.3.1. We have a *lot* >> of improvements in this release and it's time to get it out the door >> and start in on other th

Re: [OpenBabel-Devel] CDash Tests and 2.3.1

2011-09-15 Thread Michael Banck
Hi, On Tue, Sep 13, 2011 at 01:50:47PM -0400, Geoffrey Hutchison wrote: > OK, I think it's more than overdue to release 2.3.1. We have a *lot* > of improvements in this release and it's time to get it out the door > and start in on other things Hrm, is 2.3.1 going to be released from the openbab