On 8 March 2010 22:48, Mikko Kasanen <[email protected]> wrote: > 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?
The functions were described in my original email. They use fastsearch. > 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) >> > >> > ________________________________ >> > Uudessa IE8 selaimessa on uudet pikatoiminnot. Lataa. >> > >> > ------------------------------------------------------------------------------ >> > Download Intel® Parallel Studio Eval >> > Try the new software tools for yourself. Speed compiling, find bugs >> > proactively, and fine-tune applications for parallel performance. >> > See why Intel Parallel Studio got high marks during beta. >> > http://p.sf.net/sfu/intel-sw-dev >> > _______________________________________________ >> > OpenBabel-scripting mailing list >> > [email protected] >> > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting >> > >> > > > ________________________________ > Uusi Spaces ja 25 Gt ilmaista SkyDrive tallennustilaa. Lataa Live paketti. ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
