The current development version has it. If you are familiar with git
and github, you can get the code there. Otherwise you will just have
to wait until the next release, which could be in a few months or so.
- Noel
On 20 August 2013 01:13, Ling Chan wrote:
> Dear Noel or Geoff,
>
> Just wonder i
Dear Noel or Geoff,
Just wonder if there is now a version of Openbabel with Confab
incorporated in it? Or is it coming soon?
Otherwise I could continue to use the standalone Confab that
I downloaded about a year ago.
Thank you!
Ling
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> On the P.S., I've never been a big fan of comparison articles - but we
> definitely need a doc chapter on this.
If someone can point me at a data set and/or scripts to help score, I can
certainly throw the CPU resources to provide numbers towards the docs.
> And on that note, do you remember t
Sorry for the delay - I've reverted the change to IsSetupNeeded and
merged it all to trunk. (And in future I'll make branches in a forked
repo rather than one at the main repo.)
On the P.S., I've never been a big fan of comparison articles - but we
definitely need a doc chapter on this. And on tha
> I would argue for a separate calcrmsd executable that covered the
> common use cases (first against rest, all-against-all, include
> hydrogens, include symmetry, perform least-squares alignment).
As someone reminded me, there's tools/obrms.cpp now. (Maybe we should rename to
obrmsd.cpp). That d
I don't disagree about having a calcrmsd, but the executable provided
as part of confab is not an all-purpose RMSD calculator. It's pretty
specific for the Confab output, hence the 'rename' to confabreport
format.
I would argue for a separate calcrmsd executable that covered the
common use cases (
Hi Noel,
Sorry for the long delay. I've started reviewing the confab branch.
> and calcrmsd executables in there, but I plan to remove them as they
> are replaced by the --confab op and -oconfabreport format.
I think we definitely need a rmsd command-line tool. There seems to be an unmet
need b
