# Is there any chemistry-related ruby application?

**URL:** <https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625>\
**Category:** Ruby\
**Created:** [December 19, 2005, 8:28am UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625 "2005-12-19T08:28:27Z")\
**Posts on this page:** 6\
**Page:** 1

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**Author:** ![Hanjo\_K](https://www.ruby-forum.com/letter_avatar_proxy/v4/letter/h/58956e/32.png) [@Hanjo\_K](https://www.ruby-forum.com/u/Hanjo_K)\
**Post date:** [December 19, 2005, 8:28am UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625/1 "2005-12-19T08:28:27Z")

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Hello, I’m new to ruby and this lists, and woking in cheminformatics  
field.

I searched newsgroup and googled but find no chemistry-related ruby  
application. Is there any chemistry-related application written in  
ruby?

In perl, I know that thera are many chemistry-related modules like  
Chemistry::File::SDF, Chemistry::File::smiles, and so on.

Any suggestion please.

Thank you in advance.

Hanjo K.

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**Author:** ![Hanjo\_K](https://www.ruby-forum.com/letter_avatar_proxy/v4/letter/h/58956e/32.png) [@Hanjo\_K](https://www.ruby-forum.com/u/Hanjo_K)\
**Post date:** [December 20, 2005, 5:46pm UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625/2 "2005-12-20T17:46:17Z")

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Hanjo K. wrote:

> Hello, I’m new to ruby and this lists, and woking in cheminformatics field.

Hello.

> I searched newsgroup and googled but find no chemistry-related ruby  
> application. Is there any chemistry-related application written in  
> ruby?

Not that I can think of off hand, but hunt take a look on SciRuby:

[http://sciruby.codeforpeople.com](http://sciruby.codeforpeople.com)

Regards,

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**Author:** ![Hanjo\_K](https://www.ruby-forum.com/letter_avatar_proxy/v4/letter/h/58956e/32.png) [@Hanjo\_K](https://www.ruby-forum.com/u/Hanjo_K)\
**Post date:** [December 21, 2005, 5:26am UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625/3 "2005-12-21T05:26:11Z")

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|From: Hanjo K. [removed\_email\_address@domain.invalid](mailto:removed_email_address@domain.invalid)

> Hello, I’m new to ruby and this lists, and woking in cheminformatics field.
> 
> I searched newsgroup and googled but find no chemistry-related ruby  
> application. Is there any chemistry-related application written in  
> ruby?
> 
> In perl, I know that thera are many chemistry-related modules like  
> Chemistry::File::SDF, Chemistry::File::smiles, and so on.

According to this wiki site (in Japanese):  
[http://pub.cozmixng.org/~the-rwiki/rw-cgi.rb?cmd=view;name=Ruby+for+Science](http://pub.cozmixng.org/~the-rwiki/rw-cgi.rb?cmd=view;name=Ruby+for+Science)  
“ChemRuby” project has been funded and under development.

masa

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**Author:** ![Hanjo\_K](https://www.ruby-forum.com/letter_avatar_proxy/v4/letter/h/58956e/32.png) [@Hanjo\_K](https://www.ruby-forum.com/u/Hanjo_K)\
**Post date:** [December 22, 2005, 7:41pm UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625/4 "2005-12-22T19:41:15Z")

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[http://sciruby.codeforpeople.com](http://sciruby.codeforpeople.com)

j.

On 12/22/05, Srinivas J. [removed\_email\_address@domain.invalid](mailto:removed_email_address@domain.invalid) wrote:

> A mapper class does the appropriate 'include’s of  
> started quickly.
> 
> > Hanjo K.

–  
“Remember. Understand. Believe. Yield! → [http://ruby-lang.org](http://ruby-lang.org)”

Jeff W.

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**Author:** ![Hanjo\_K](https://www.ruby-forum.com/letter_avatar_proxy/v4/letter/h/58956e/32.png) [@Hanjo\_K](https://www.ruby-forum.com/u/Hanjo_K)\
**Post date:** [December 28, 2005, 3:37pm UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625/5 "2005-12-28T15:37:40Z")

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Dear all,

As promised earlier, we have made the first release on  
[rubyforge.org](http://rubyforge.org). Please take a look at project ‘molruby’  
at [http://rubyforge.org/projects/molruby](http://rubyforge.org/projects/molruby).

Please read the README file and the release notes.

Please help the project by active participation and  
testing.

Thanks and best regards,

JS

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**Author:** ![Hanjo\_K](https://www.ruby-forum.com/letter_avatar_proxy/v4/letter/h/58956e/32.png) [@Hanjo\_K](https://www.ruby-forum.com/u/Hanjo_K)\
**Post date:** [December 22, 2005, 4:06pm UTC](https://www.ruby-forum.com/t/is-there-any-chemistry-related-ruby-application/50625/6 "2005-12-22T16:06:17Z")

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Dear all,

A chemist colleague of mine and I are working on creating  
a set of cheminformatics tools. I have applied for a  
project registration at [rubyforge.org](http://rubyforge.org).

The project aims at providing a shell architecture for the  
tools. The data-holding classes, parsers, compute-engines  
and output formatters can all be developed independently.  
A mapper class does the appropriate 'include’s of  
functionality into the respective data-holding classes.

The first few computational tools have been developed, and  
are being tested for chemical correctness.

The consumer code is mostly expected to be drivers that use  
these as library code. However, a sample driver code shall  
also be provided.

We are also working on a README to get the scientist user  
started quickly.

I shall post an update once we make a release on rubyforge.

Best regards,

JS