Fwd: please help me solution a question!

Mikhail Kozhevnikov

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Jul 16, 2012, 4:41:31 AM7/16/12

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---------- Forwarded message ----------
From: yinjiuwenpop <yinjiu...@163.com>
Date: Sun, Jul 15, 2012 at 7:14 AM
Subject: please help me solution a question!
To: Mikhail Kozhevnikov <kozhe...@ggasoftware.com>

Hello:

1. the method called "grossFormula" obtain the molecular formula like 'C6H6', when obtain 'H2O', but 'OH2', the molecular formula of 'OH2' is wrong.....How to Obtain the Correct molecular formula all along.

2. and how to obtain smiles or Molecular weight、Molecular structure use molecular formula, such as C6H6->Smiles

Mikhail Rybalkin

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Sep 3, 2012, 2:53:51 PM9/3/12

to indigo-...@googlegroups.com, yinjiu...@163.com, kozhe...@ggasoftware.com

Hello yinjiuwenpop,

We had a large delay since we released our previous version, and in the latest version to issue with grossFormula has been fixed. Thank you for your suggestion that we should use Hill notation. You can try the latest version: http://ggasoftware.com/download/indigo

2. and how to obtain smiles or Molecular weight、Molecular structure use molecular formula, such as C6H6->Smiles

There are a lot of structures with the same molecular formula C6H6: http://www.chemspider.com/Search.aspx?q=C6H6

The ChemSpider search engine reported 22 molecules.

There are two ways to solve your problems:

1. Exhaustive enumeration of all the structure. The results set can be very huge.

2. You can make a search request to the public databases like I did with ChemSpider and process all the hits. You can use ChemSpider, PubChem, or other services.

With best regards,

Mikhail