Forum: Ruby Is there any chemistry-related ruby application?

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0fbceea3e192fb68d078864a2e8cd849?d=identicon&s=25 Hanjo Kim (Guest)
on 2005-12-19 08:28
(Received via mailing list)
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 Kim
A87f7a014c624587fab0d3d78c5b9c18?d=identicon&s=25 Bil Kleb (Guest)
on 2005-12-20 17:46
(Received via mailing list)
Hanjo Kim 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

Regards,
7469a34ced17eb122736d19b0235017a?d=identicon&s=25 Masahiro TANAKA (Guest)
on 2005-12-21 05:26
(Received via mailing list)
|From: Hanjo Kim <lordmiss@gmail.com>
> 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=v...
"ChemRuby" project has been funded and under development.

masa
1e7d80da752f10d223599a3600aed1d2?d=identicon&s=25 Srinivas Jonnalagadda (Guest)
on 2005-12-22 16:06
(Received via mailing list)
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.

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
A7c9c275318af9e1e3812fab9660cd7c?d=identicon&s=25 Jeff Wood (Guest)
on 2005-12-22 19:41
(Received via mailing list)
http://sciruby.codeforpeople.com

j.

On 12/22/05, Srinivas Jonnalagadda <srinivas.j@siritech.com> wrote:
> A mapper class does the appropriate 'include's of
> started quickly.
> >
> >
> > Hanjo Kim
> >
>
>


--
"Remember. Understand. Believe. Yield! -> http://ruby-lang.org"

Jeff Wood
1e7d80da752f10d223599a3600aed1d2?d=identicon&s=25 Srinivas Jonnalagadda (Guest)
on 2005-12-28 15:37
(Received via mailing list)
Dear all,

As promised earlier, we have made the first release on
rubyforge.org. Please take a look at project 'molruby'
at 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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