Re: [Gchemutils-main] can't copy calculated weights

[Jean Bréfort]

Le lundi 08 avril 2013 à 19:50 -0400, Jason Fuller a écrit :
> Fantastic!  Thanks, can't wait to get it installed and try it,
> however, I hunted for the stable version of the gnumeric plugin but
> couldn't find it in the Ubuntu repositories, just the browser
> version.  I don't have SVN set up on this computer yet, so I haven't
> had a chance to check out the version in trunk.

You are right, seems that nobody packages the gnumeric plugin. You might
file a bug report against ubuntu.
> 
> Wow!  I didn't realize this project was connected to gChemPaint.  I
> wish gChemPaint had the ability to save / open SMILES / InChi strings.

It has. There might be some issues with stereobonds in polycyclic
compounds though. I need to set up a test suite.

> Similarly, in spreadsheet conversion from SMILES / InChi to structure
> (or an image of one) would make my life 1000x times better.  As well
> as openbable conversion from one string format to another.
> 
The goffice plugin allows that, more or less. You need gnumeric-1.12
though.


Best regards,
Jean


> 
> On Sat, Apr 6, 2013 at 5:16 AM, Jean Bréfort
> <address@hidden> wrote:
>         I added a monoisotopicmass function to the gnumeric plugin (in
>         trunk
>         only), if you need something else, just ask.
>         
>         Regards,
>         Jean
>         
>         Le vendredi 05 avril 2013 à 16:24 -0400, Jason Fuller a
>         écrit :
>         > That's sweet. I didn't know about the molarmass function in
>         Gnumeric,
>         > will be nice to use when prepping standards.  Unfortunately,
>         however,
>         > the mono-isotopic mass is usually the number that I'm in
>         greater need
>         > for a calculator for.
>         >
>         >
>         > I'll file the feature request bug, along with a second
>         request that
>         > I've thought of while writing this email (a charge state
>         button that
>         > adds or subtracts the mass of a proton minus an electron
>         times x where
>         > x is the charge state).
>         >
>         >
>         > - J
>         >
>         >
>         > On Fri, Apr 5, 2013 at 4:28 AM, Jean Bréfort
>         > <address@hidden> wrote:
>         >         Looks like a good idea, please file an enhancement
>         request in
>         >         our bugs
>         >         database.
>         >         For now, the molar mass is available from within the
>         gnumeric
>         >         spreadsheet using the molarmass function. I should
>         add
>         >         functions for the
>         >         monoisotopic mass, and, may be, the elemental
>         composition.
>         >
>         >         Best regards,
>         >         Jean
>         >
>         >         Le jeudi 04 avril 2013 à 17:23 -0400, Jason Fuller a
>         écrit :
>         >         > Hi,
>         >         > Love your chemical calculator tool, but it would
>         be a lot
>         >         more useful
>         >         > if I were allowed to copy the mass / monoisotopic
>         mass.
>         >          Thanks!
>         >         >
>         >         >
>         >         >
>         >         > --
>         >         > Jason H. Fuller
>         >         > address@hidden
>         >         > (617) 394-8378
>         >         >
>         >         >
>         >         >
>         >         > Ginkgo BioWorks
>         >         > 27 Drydock Avenue Floor 8
>         >         > Boston, MA 02210
>         >         > 877.HACK.DNA
>         >         >
>         >
>         >         > _______________________________________________
>         >         > Gchemutils-main mailing list
>         >         > address@hidden
>         >         >
>         https://lists.nongnu.org/mailman/listinfo/gchemutils-main
>         >
>         >
>         >
>         >
>         >
>         >
>         > --
>         > Jason H. Fuller
>         > address@hidden
>         > (617) 394-8378
>         >
>         >
>         >
>         > Ginkgo BioWorks
>         > 27 Drydock Avenue Floor 8
>         > Boston, MA 02210
>         > 877.HACK.DNA
>         >
>         
>         
>         
> 
> 
> 
> 
> -- 
> Jason H. Fuller
> address@hidden
> (617) 394-8378
> 
> 
> 
> Ginkgo BioWorks
> 27 Drydock Avenue Floor 8
> Boston, MA 02210
> 877.HACK.DNA
>