Re: PerlMol - Perl Modules for Molecular Chemistry

Cool stuff. Does/will this support looking up molecule formula and structure given a name? While not dealing with chemistry from day to day I regularly come across a name and wonder what molecule it's talking about ...

Hugo

Comment on Re: PerlMol - Perl Modules for Molecular Chemistry

Replies are listed 'Best First'.
Re^2: PerlMol - Perl Modules for Molecular Chemistry by itub (Priest) on Aug 13, 2004 at 14:10 UTC
It depends. If you want to support trivial names (the ones that are used most of the time for interesting molecules), the logic is simple but you need a good database and that has to come from somewhere. If you want to parse systematic (IUPAC) names, you could in principle write code to do that, but it's not simple considering the large amount of rules involved. It would be neat to have that, but it's not in the near-term to-do list.	[reply]

Replies are listed 'Best First'.

Re^2: PerlMol - Perl Modules for Molecular Chemistry
by itub (Priest) on Aug 13, 2004 at 14:10 UTC

It depends. If you want to support trivial names (the ones that are used most of the time for interesting molecules), the logic is simple but you need a good database and that has to come from somewhere. If you want to parse systematic (IUPAC) names, you could in principle write code to do that, but it's not simple considering the large amount of rules involved. It would be neat to have that, but it's not in the near-term to-do list.

[reply]