Re: [Open Babel] trying to implement chemical structure matching

2014-06-03 Thread Chris Morley
On 29/05/2014 13:53, ANKIT RUNGTA wrote: > Hi, > > I am trying to evaluate whether this software can help me compare two > chemical structures and find out whether they are same or similar. > > Any kind of support will be helpful. Using the command line, the easiest way to compare molecules is

Re: [Open Babel] trying to implement chemical structure matching

2014-06-02 Thread Geoffrey Hutchison
> I am trying to evaluate whether this software can help me compare two > chemical structures and find out whether they are same or similar. Well, I'm not exactly sure what you want, but yes there are ways to detect identical molecules or compute similarity: http://openbabel.org/docs/current/Com

[Open Babel] trying to implement chemical structure matching

2014-05-31 Thread ANKIT RUNGTA
Hi, I am trying to evaluate whether this software can help me compare two chemical structures and find out whether they are same or similar. Any kind of support will be helpful. Regards, ANKIT RUNGTA -- Time is money. St