No i havent tryed anything else, getting the FastSearch methods would be
importants since building own algoriths from scratch could be disastrous for
the project and the usability of the program. Everytime user does a similarity
search, the comparison has to be done with 500+ k molecyles. What functions u
have in mind?
Even getting the results in a text file would be awesome.
> Date: Mon, 8 Mar 2010 22:39:17 +0000
> Subject: Re: [OpenBabel-scripting] Problems with Swigtypes, FastSearch etc.
> From: [email protected]
> To: [email protected]
> CC: [email protected]
>
> On 8 March 2010 22:26, Mikko Kasanen <[email protected]> wrote:
> > Like in previous post our uni project had a problem with Similarity
> > searching.
> > We started our project with C#, but had to lose that since last reply here
> > was that the Findsimilar etc does not work in C#.
>
> Actually, my last reply stated that it was possible...but using
> different functions instead. Did you try that?
>
> > The problem is that we dont have any coding examples that could help us. We
> > switched the language to Java now.
> >
> > Here is how our program is supposed to work.
> >
> > 1. I have generated a .fs file out of a huge chembl database.
> > In the program code i use FastSearch.ReadIndexFile("location"); to identify
> > the fs. file.
> >
> > 2. The user of our project feeds the program with his mol file, .mol or .smi
> > etc.
> > The program reads the file into a OBMol object so that i can use it in next
> > step.
> >
> > 3. Here i would like to do a Similarity search with the users file, the idea
> > is to seek from the Chembl db for similar objects.
> > What i have understood from Open Babel API, is that FindSimilar method needs
> > (Input [the users OBMol object], Output [SWIGtype multimap], search criteria
> > like 0.7 tanimoto coeffincy).
> >
> > Could you guys help us with code examples since we have NO knowledge of C++
> > and NO knowledge of how to use it in Java etc.
> >
> > How do i create a multimap in Java? If type SWIGTYPE_..._... multimap; it
> > gives error about initialization.
> > Then how do i use that multimap even if i get it to work?, how can i take
> > objects / objects info from there and print it to user?
> >
> > This is pretty serious problem for us since we have less than 2 months to
> > projects finish and we have written alot of documentation, but the
> > programming is giving us a bad headache.
> > (Other project groups have way way more easier projects)
> >
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