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Alle Beiträge des Diskussionsthemas "Chemical Nomenclature Software (dilemma)"
  
Message 1 in thread
Von:Tobias Kind (tk@theo.uoe.ufz.de)
Betrifft:Re: Chemical Nomenclature Software (dilemma)
Newsgroups:sci.techniques.mass-spec
View this article only
Datum:2001-06-08 14:25:07 PST
A.N. (Tony) Davies wrote:
}Dear Colleagues
}I would be grateful for any feedback you have on the chemical
}nomenclature programs now available on the internet.

Dear Dr. Davies,
if all applets are installed (chime, ISIS, others) - it should
be no problem.

*A*) The molecule
http://dtpsearch.ncifcrf.gov/data/chemxdb/molfiles/667542.mol

Autonom (http://chemweb.com/autonom) can solve some lager structures like this
one.

The free version of ACD/IUPAC ( http://www.acdlabs.com/ilab/)
has some limitations (only 50 atoms) and will not solve this example
in the free version.

(BTW - they had/have really stunning JAVA applets at the beginning/now.)

*B*) trimethylaluminium (CAS:75-24-1)

Taken as an example from
http://www.acdlabs.com/products/name_lab/iupac/competit.html

<a href="http://chemweb.com/autonom">Autonom cracks up with
error code "ERR-210 = Atom(s) out of range in organic component".

<a href="http://www2.acdlabs.com/ilab/">I-lab cracks up with
{{{DB.SERV_PACK.s_info.s_short_name}}} Request Error internal error.

But it was not an I-Lab internal error -> It was an error of mine. Al(5+)
I redraw it.
Again an error -- ok -- I remember no Al allowed in the free version.

OK.

I go to <a href="http://www.chemfinder.camsoft.com/">Chemfinder
he tells me : Aluminum trimethyl

mmh it sounds better - I remember everything should be in alphabetic
order, or oxidation state ?

Ok - I start to read the IUPAC recommendations
http://www.chem.qmw.ac.uk/iupac/
but I am confused and understand nothing.

I kick-start <a href="http://chem.sis.nlm.nih.gov/chemidplus/">ChemIDPlus:
and he tells me:Aluminum, trimethyl-

I am tired and decide to attand again to an undergraduate chemical naming
class.

What did we learn from this lesson ?
a) Nothing is perfect.
b) Nur der Tod ist umsonst - und der kostet das Leben.
 (<a href="http://world.altavista.com/">Babelfish</a>)

With kind regards
Tobias Kind

PS:
http://www.spectroscopyeurope.com/td_col.html
I am still confused - left or right ?
PPS: not really :-)
Message 2 in thread
Von:Antony Williams (tony@acdlabs.com)
Betrifft:Re: Chemical Nomenclature Software (dilemma)
Newsgroups:sci.techniques.mass-spec
View this article only
Datum:2001-06-10 11:15:05 PST
Tobias Kind mentioned the Ilab...THe ACD Ilab is web-based as a commercial
service as well as a free version. It does not have the 50 atom limit...

http://www.acdlabs.com/ilab/services.html


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Vice President: Scientific Development and Marketing
            Advanced Chemistry Development,
              US Office, The Settlement,
          225 Jamestown Road, Pittsboro,
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**************************************************************

Tobias Kind wrote:
A.N. (Tony) Davies wrote:
}}Dear Colleagues
}}I would be grateful for any feedback you have on the chemical
}}nomenclature programs now available on the internet.
}
}Dear Dr. Davies,
}if all applets are installed (chime, ISIS, others) - it should
}be no problem.
}
}*A*) The molecule
}http://dtpsearch.ncifcrf.gov/data/chemxdb/molfiles/667542.mol
}
}Autonom (http://chemweb.com/autonom) can solve some lager structures like
}this one.
}
}The free version of ACD/IUPAC ( http://www.acdlabs.com/ilab/)
}has some limitations (only 50 atoms) and will not solve this example
}in the free version.
}
}(BTW - they had/have really stunning JAVA applets at the beginning/now.)
}
}*B*) trimethylaluminium (CAS:75-24-1)
}
}Taken as an example from
}http://www.acdlabs.com/products/name_lab/iupac/competit.html
}
}<a href="http://chemweb.com/autonom">Autonom cracks up with
}error code "ERR-210 = Atom(s) out of range in organic component".
}
}<a href="http://www2.acdlabs.com/ilab/">I-lab cracks up with
}{{{DB.SERV_PACK.s_info.s_short_name}}} Request Error internal error.
}
}But it was not an I-Lab internal error -> It was an error of mine. Al(5+)
}I redraw it.
}Again an error -- ok -- I remember no Al allowed in the free version.
}
}OK.
}
}I go to <a href="http://www.chemfinder.camsoft.com/">Chemfinder
}he tells me : Aluminum trimethyl
}
}mmh it sounds better - I remember everything should be in alphabetic
}order, or oxidation state ?
}
}Ok - I start to read the IUPAC recommendations
}http://www.chem.qmw.ac.uk/iupac/
}but I am confused and understand nothing.
}
}I kick-start <a
}href="http://chem.sis.nlm.nih.gov/chemidplus/">ChemIDPlus:
}and he tells me:Aluminum, trimethyl-
}
}I am tired and decide to attand again to an undergraduate chemical naming
}class.
}
}What did we learn from this lesson ?
}a) Nothing is perfect.
}b) Nur der Tod ist umsonst - und der kostet das Leben.
} (<a href="http://world.altavista.com/">Babelfish</a>)
}
}With kind regards
}Tobias Kind
}
}PS:
}http://www.spectroscopyeurope.com/td_col.html
}I am still confused - left or right ?
}PPS: not really :-)
  

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