Re: [Open Babel] Adding extra information to OBMol

On 17 June 2010 15:23, Rob Soe wrote: > Hi > Thanks for the suggestion. I may try using STL map. But here is a summary of > what I am trying to do. > > I am actually trying to optimize my code where I have N molecules and I am > trying to compare every nth molecule to all N molecules and calculate

Re: [Open Babel] Adding extra information to OBMol

Hi Thanks for the suggestion. I may try using STL map. But here is a summary of what I am trying to do. I am actually trying to optimize my code where I have N molecules and I am trying to compare every nth molecule to all N molecules and calculate Tanimoto (Tc) similarity scores. So each time I

Re: [Open Babel] Adding extra information to OBMol

On 17 June 2010 14:47, Rob Soe wrote: > Hi > Thanks a lot for the suggestions. I can now set and retrieve such data. > > Currently, I am trying to save the fingerprint information to each molecule. > I am using GetFingerprint() (from OBFingerprint) and it generates a vector > of unsigned int (vect

Re: [Open Babel] Adding extra information to OBMol

Hi Thanks a lot for the suggestions. I can now set and retrieve such data. Currently, I am trying to save the fingerprint information to each molecule. I am using GetFingerprint() (from OBFingerprint) and it generates a vector of unsigned int (vector). May I ask which OBGenericData class I should

Re: [Open Babel] Adding extra information to OBMol

On Tue, Jun 8, 2010 at 12:06 AM, Rob Soe wrote: > Hi, > Thanks a lot for the suggestions. > > I have this plan that I am trying to work out. I am planning to use > OBSetData() and use SetAttribute() to set a string (converted from a float > number that I want to associate the molecule with). > > H

Re: [Open Babel] Adding extra information to OBMol

Hi, Thanks a lot for the suggestions. I have this plan that I am trying to work out. I am planning to use OBSetData() and use SetAttribute() to set a string (converted from a float number that I want to associate the molecule with). Here is the code: //Float to String conversion ostringstream

Re: [Open Babel] Adding extra information to OBMol

On 07/06/2010 19:12, Rob Soe wrote: > > I'd like to add information to this molecule, let's say, an arbitrary > floating number as its random ID. > > I saw OBMol class has SetData > > (OBGenericData >

Re: [Open Babel] Adding extra information to OBMol

> You need create an OBPairData (a subclass of OBGenericData), and apply > it to the molecule using OBMol.SetData. I usually grep the OpenBabel > source for examples of things. There are also working examples in the API documentation, e.g. (see the Detailed Description): http://openbabel.org/api

Re: [Open Babel] Adding extra information to OBMol

You need create an OBPairData (a subclass of OBGenericData), and apply it to the molecule using OBMol.SetData. I usually grep the OpenBabel source for examples of things. - Noel On 7 June 2010 19:12, Rob Soe wrote: > Hi all, > > I have one molecule read from SDF and I can successfully store it a