Hi,
It is clear that a number of the obtools have been incorporated into obabel,
however I’m not sure they are all suitable for every file type.
It is perhaps better to think of obtools as way to develop new tools that
others can hopefully try out and provide feedback. Tools that are regularly
On 3/2/2020 3:17 PM, Pedro Lacerda wrote:
I'm just a humble user but agree to a single executable like git.
Single executable like that is usually a front-end to other binaries,
not a single binary that has all the functionality. What you really want
to know is if (e.g.) `obabel --gen3d`
I'm just a humble user but agree to a single executable like git.
Em seg, 2 de mar de 2020 17:12, Noel O'Boyle
escreveu:
> It's not a popular opinion, but I think we should have a single robust
> executable. I've never used any of the others, and they are mostly untested.
>
> On Sat, 29 Feb
It's not a popular opinion, but I think we should have a single robust
executable. I've never used any of the others, and they are mostly untested.
On Sat, 29 Feb 2020, 18:21 Chris Swain via OpenBabel-discuss, <
openbabel-discuss@lists.sourceforge.net> wrote:
> Hi,
>
> I’m working on an update
Hi guys, anyone could help me here?
The function OBMol.NewAtom() is crashing my python Kernel when used several
times.
I am trying to modify a molecule, when this modification is with dozens of
new atoms my code works perfectly. When I grow up this number to hundreds
of new atoms my kernel
Hi Noel,
thanks for your reply.
A complete code is pasted below.
The code is compiled with no problems and when executed, I get the
following (and expected) output:
$ McConf 169517407.mol2.gz
Hello
Thank you very much, this is very helpful.
For a quick description of DSSP please see:
https://en.m.wikipedia.org/wiki/DSSP_(hydrogen_bond_estimation_algorithm)
All the best
AA
On Sun, 1 Mar 2020, 09:27 Noel O'Boyle, wrote:
> atom.GetResidue() has the PDB information.
>
> for atom in
