Hi everybody. I'm trying to use Java implementation of open babel to solve a problem. The problem is pretty simple. I have to convert some molecules in smiles format in fingerprints in order to calculate after the tanimoto score. I took a look at the documentation and I found that in pybel exists a method called calcfp() which does perfectly what I need to be done.
http://openbabel.org/docs/current/UseTheLibrary/Python_Pybel.html#fingerprints Now, in Java I'm trying to do the same but I'm finding myself stuck because the method calcfp() does not exist. Here's my Java code OBMol myMol = new OBMol(); OBConversion c = new OBConversion(); // Is it correct to use FTP format? Do I have to use the FP2 instead? c.SetInAndOutFormats("SMI", "FPT"); c.ReadString(myMol, "CCC"); System.out.println(c.WriteString(myMol)); c.Convert(); System.out.println(c.WriteString(mol)); Thanks for any help. Alvin -- View this message in context: http://forums.openbabel.org/Java-implementation-of-pybel-s-calcfp-to-convert-smiles-into-fingerprint-tp4285497p4285497.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
