Re: [Rdkit-discuss] IUPAC name

[Andrew D. <da...@da...>]

On Jun 11, 2015, at 2:20 PM, Laëtitia Bomble wrote:
> Is there a rdkit tool to get IUPAC name of a molecule?

No, there isn't. If you only have a few names, and/or are
willing to wait for a web service, you can use the NCI
resolver at

  http://cactus.nci.nih.gov/chemical/structure

For example, the following URL returns the IUPAC name
for caffeine:

http://cactus.nci.nih.gov/chemical/structure/C%5BN%5D1C=NC2=C1C(=O)N(C(=O)N2C)C/iupac_name

1,3,7-trimethylpurine-2,6-dione

I've appended a small program which uses that service. Here's
an example of how to use it:

% python nci_iupac_name.py c1ccccc1O CO 'InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3' 'ascorbic acid'
c1ccccc1O	PHENOL
CO	methanol
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	1,3,7-trimethylpurine-2,6-dione
ascorbic acid	2-(1,2-dihydroxyethyl)-4,5-dihydroxyfuran-3-one




				Andrew
				da...@da...