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.
> 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
> Hanjo Kim wrote: > > 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.
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.
> 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
> Hanjo Kim wrote: >> 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.
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