Re: [Gchemutils-main] some ideas regarding GChemCalc

[Jean Bréfort]

Le vendredi 07 septembre 2007 à 12:19 +0200, Jan Falkenhagen a écrit :
> Hello everybody, please let me thank you for the great work on
> gchemcalc. However there are some ideas i would like to present you
> regarding some improvements that could be made. as i am just a chemist,
> not a programmer, there is unfortunately little i can do.

This is the case for most users, that's why things go slowly.

> However it would be very useful if the isotopic distribution could be
> exported as an svg-graphic or even a x,y table.

export as svg, as well as pnj, jpeg, postscript and pdf (at least) is
planned for 0.10.

>  second, for calculation
> of the elementary analysis data and mass of coordination compounds it
> would be nice to allow things like FeCl2(THF)0.5 instead of having to
> type (FeCl2)2(THF) which is nowatdays far better than Molecular Weight
> Calculator in Windows anyway.

There are several issues there. First, gchemcalc toes not know about
THF, and if it could interpret it, it would be three atoms: tritium,
protium and fluorine. May be I'll add support for that, but it needs
some thinking. The 0.5 coefficient is even more tricky and would
preclude isotopic pattern evaluation, but not impossible. If you wish
new features like that, the best way is to file a bug report (with
severity = 1-Wish).

Thanks for your interest
Jean