Chiral Center and Double Bonds

Hello,

Is there any way to calculate the number of chiral center and the number of double bonds for a given molecule using Marvin API?

Thanks!

For ChiralCenterCount it is the best to call the corresponding TopologyAnalyser function directly.

public int chiralCenterCount()

Regarding the number of double bonds, you can count them by iterating through the bonds and check their types.

If you are interested in the number of stereo double bonds, please call the stereoDoubleBondCount function of TopologyAnalyser

public int stereoDoubleBondCount()

 

Thanks!  Do we need a separate license besides MarvinBeans license to use these functions?

If you think that some other TopologyAnalyser functions would be useful as well, please contact our sales department via email.

I think this kind of function such as"public int chiralCenterCount()"
should be part of Molecule or MoleculeGraph object, which means that users can use it with MarvinBeans license alone.

Well, TopologyAnalyser contains lots of simple and more complex calculations, that you can say, "it should not be part of the core" API. If you need just one function you can certainly achieve the same results by writing a small function calling the API. Since you can access the entire Marvin API, you can calculate everything your ownself, however, if you need many of them, using TopologyAnalyser can save your time.

Additionally, these plugin functions allow the chemists to calculate these values in Chemical Terms that is integrated into many applications, like Instant JChem or Reactor.