ChemNomParse library can be used in Avogadro to build chemical structures from IUPAC names. Supported compound classes:
* Carbon chains upto 99 atoms long as main chains or substituents.
* Cyclic main carbon chains.
* Limited set of organometalics.
* Following organic functional groups occuring 1,2 or 3 times:
o Ketones
o Amides
o Amines
o Aminos
o Oxo
o Nitrile
o Nitro
o 4 Halogens
o Carboxylic Acid Chloride
o Carboxylic Acid
o Aldehydes
o Alcohols
* Limited benzene rings
* Support for bond orders upto 3
Library is able to generate CML
http://chemnomparse.sourceforge.net/
On Jul 4, 2009, at 10:56 AM, Konstantin Tokarev wrote:
ChemNomParse library can be used in Avogadro to build chemical
structures from IUPAC names.
Yes, this would be a great extension. I’m also thinking some features
like this might work well as web service extensions. For example:
http://cactus.nci.nih.gov/chemical/structure/c1nnco1/names
This service turns a SMILES or InChI into a name. I think there’s a
ChemNomParse webserver somewhere too.
The advantage of some of these services is that we don’t add a
dependency, and users don’t have to install extra software on their
computers.
-Geoff