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simple chemistry in python

Hi,
Im looking for a python module to do simple chemistry things. Things
like, finding the name of elements given the atomic number (and vice
versa); what state the given matter is in depending on certain
parameters; maybe even color of certain elements or even calculating the
result of combining certain elements.
I was looking for something simple, but everything I see seems to be a
full blown chemistry set.
I know I can probably spend a day doing this one element at a time, but
I was wondering if there is already something like this done in a small
scale?
Thanks for any information
Astan

--
"Formulatio ns of number theory: Complete, Consistent, Non-trivial. Choose two."
Animal Logic
http://www.animallogic.com

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Jun 27 '08 #1
3 1746
If you are familiar with parsing XML, much of the data you need is
stored in the following file:
http://bodr.svn.sourceforge.net/view...e=text%2Fplain

This file is part of the Blue Obelisk Data Repository, an effort by
several chemistry software developers to share common information. If
you have any further questions, please email blueobelisk-
di*****@lists.s f.net.

Noel

On Apr 29, 8:48 am, Astan Chee <st...@al.com.a uwrote:
Hi,
Im looking for a python module to do simple chemistry things. Things
like, finding the name of elements given the atomic number (and vice
versa); what state the given matter is in depending on certain
parameters; maybe even color of certain elements or even calculating the
result of combining certain elements.
I was looking for something simple, but everything I see seems to be a
full blown chemistry set.
I know I can probably spend a day doing this one element at a time, but
I was wondering if there is already something like this done in a small
scale?
Thanks for any information
Astan

--
"Formulatio ns of number theory: Complete, Consistent, Non-trivial. Choose two."

Animal Logichttp://www.animallogic .com

Please think of the environment before printing this email.

This email and any attachments may be confidential and/or privileged. If you are not the intended recipient of this email, you must not disclose or use the information contained in it. Please notify the sender immediately and delete this document if you have received it in error. We do not guarantee this email is error or virus free.
Jun 27 '08 #2
On Apr 29, 8:41 am, baoilleach <baoille...@gma il.comwrote:
....This file is part of the Blue Obelisk Data Repository, an effort by
several chemistry software developers to share common information....
This ref is incredibly cool. Is there a guide or
meta-index for similar open scientific data repositories
(not web search forms: downloadable complete data)?
-- Aaron Watters

===
http://www.xfeedme.com/nucular/pydis...EETEXT=valence
Jun 27 '08 #3
2008/4/30 Astan Chee <st***@al.com.a u>:
>
Wow, that is the jackpot.
Is that color node supposed to be the actual color of the element? or just
representation?
Representation. There are certain de facto standards, such as blue for
nitrogen and so on. Google "CPK colors" for the origin of some of
these.
Thanks again
Astan

baoilleach wrote:
If you are familiar with parsing XML, much of the data you need is
stored in the following file:
http://bodr.svn.sourceforge.net/view...e=text%2Fplain

This file is part of the Blue Obelisk Data Repository, an effort by
several chemistry software developers to share common information. If
you have any further questions, please email blueobelisk-
di*****@lists.s f.net.

Noel

On Apr 29, 8:48 am, Astan Chee <st...@al.com.a uwrote:
Hi,
Im looking for a python module to do simple chemistry things. Things
like, finding the name of elements given the atomic number (and vice
versa); what state the given matter is in depending on certain
parameters; maybe even color of certain elements or even calculating the
result of combining certain elements.
I was looking for something simple, but everything I see seems to be a
full blown chemistry set.
I know I can probably spend a day doing this one element at a time, but
I was wondering if there is already something like this done in a small
scale?
Thanks for any information
Astan

--
"Formulatio ns of number theory: Complete, Consistent, Non-trivial. Choose
two."

Animal Logichttp://www.animallogic .com

Please think of the environment before printing this email.

This email and any attachments may be confidential and/or privileged. If you
are not the intended recipient of this email, you must not disclose or use
the information contained in it. Please notify the sender immediately and
delete this document if you have received it in error. We do not guarantee
this email is error or virus free.

--
http://mail.python.org/mailman/listinfo/python-list

--
"Formulatio ns of number theory: Complete, Consistent, Non-trivial. Choose
two."


Please think of the environment before printing this email.

This email and any attachments may be confidential and/or privileged. If you
are not the intended recipient of this email, you must not disclose or use
the information
contained in it. Please notify the sender immediately and delete this
document if you have received it in error. We do not guarantee this email is
error or virus free.
Jun 27 '08 #4

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