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Re: ChemicalData and other Scientific and Technical Data

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  • Subject: [mg125497] Re: ChemicalData and other Scientific and Technical Data
  • From: nanobio9 <kuokan.liang at>
  • Date: Thu, 15 Mar 2012 00:36:12 -0500 (EST)
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  • References: <jjkeal$18n$> <jjpbcm$p9t$>

On 3=E6=9C=8814=E6=97=A5, =E4=B8=8B=E5=8D=881=E6=99=8247=E5=88=86, JasonE <=
ebaughja... at> wrote:
> Would you be satisfied with creating your own data functions?
> Such as:
> MyLifeData["TaxesPaid", "2011"]
> Or do you want to add your own data to Wolfram's functions like
> WeatherData[ ]
> The first one is doable.
> I would think that the second one is impossible, but perhaps I just
> don't know enough.
> (i.e.maybe you could make WeatherData[ ] look to your database in the
> cases in which the Wolfram database doesn't have the info)
> Jason
> Jason Ebaugh
> Contact: jasoneba... at

Hi Jason,

Thank you for the comments. Although I cannot see how to really do it,
but you really made the point. Well I can start trying but I really
wonder if there IS indeed a way to have ChemicalData or similar
functions to look at my local database.

Frankly speaking, I do not really think that this works. For if it
worked, I can take some time to link to Wolfram database and download
all available information from them and save to to local disk. That's
not hard to do at all. Earlier, I copied and edit the help page of
ChemicalData and saved all of the available properties into a list
call chemicalDataProperties.
Next, I ran
In[xxx]:= chemicals = ChemicalData[];
to find out all of the chemicals with data in the database. What we
have to do next is just to map ChemicalData to the two lists,
chemicals and chemicalDataProperties, and then we save the results in
a way we like. The same can be done to other database, and you can
save everything as long as you have enough time and harddisk. This
should be what you called "my database". And later I do not have to
link to the internet to use these functions. I do not think that is
what they intend us to (be able to) do. First, there is not an
interface for XxxxxData to look up local data, as far as I see. And
second, for example, if I want to make the molecular structure diagram
of say halothane (whose structure diagram is missing in the database),
there is no other functions in Mathematica that can take data such as
SMILES or InChI and make structure diagram. Summarizing these
observations, I think that Dr. Wolfram does not like us to play around
with his database too easily. 8)

Best regards,
Kuo Kan Liang

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