libmcs 5.0 clusters aromatics and aliphatics together.

Hi,


I attached a file from the NCI dataset (only very small smiles)


The problem is, it clusters aliphatic compounds and aromatic compounds together, usually this is not the case with other datasets





It generates a huge cluster branch with


[H]([H])([H])n1ccccc1


and then also puts substances like


N=[N+]=CC(=O)OCCCN=[N+]=N (aliphatic) and


OC(=O)c1ccc(cc1)[N+](O)=O (aromatic) together.





I tried with different settings, but could not resolve it,


Tobias

I tried with different settings, but could not resolve it,


If I remove the Bor (B) it works fine.


Tobias

Hi Tobias,





it is just for the sake of answering to all posts:


Miklos is on holiday until 25 July, he will answer to you as soon as he is back.





Judit

Hi,


sorry for pestering you with the boron. I just found out its an essential element so all that serves an important purpose :-)





Tobias