Hi all,
I'm tried calculating number of heavy atoms and tested 2 different ways to
get ride of hydrogen:
CDKUtilities.removeHydrogens() and
AtomContainerManipulator.removeHydrogens()
Unfortunately they gave different results.
Am I doing something wrong here (Method 1 seems to be OK)?
Method 1
localAtomContainer = (IAtomContainer) mol;
localAtomContainer =
AtomContainerManipulator.removeHydrogens(localAtomContainer);
int HeavyAtomsCountValue = localAtomContainer.getAtomCount();
Method 2:
CDKUtilities.removeHydrogens(mol);
int HeavyAtomsCountValue = mol.getAtomCount();
---------------------
Specs
Kluyverweg 6
2629 HT DELFT
The Netherlands
p +31 15 2518139 (direct)
f +31 15 2518181
www.specs.net
[EMAIL PROTECTED]
---------------------
-------------------------------------------------------------------------
SF.Net email is sponsored by:
Check out the new SourceForge.net Marketplace.
It's the best place to buy or sell services for
just about anything Open Source.
http://sourceforge.net/services/buy/index.php
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
