Hi,
Thanks for the reply. I've looked into the code and although it
partially solves the problem, it does so by forcing the user to split
the SMARTS query into each atom and manually bond them. I'm trying to
use some SMARTS definitions from a commercial package directly without
modifications
On Wed, Sep 15, 2010 at 12:30 PM, Thomas G. Kristensen t...@cs.au.dk wrote:
I'm trying to parse molecules with formal charges from a mol2 file,
but no matter what I try it seems the formal charges are ignored when
using the Mol2Reader. Inspecting the source code I discovered that mol
type,
Hi again,
I have just released a new CDK *development* version. Details and full
changelog is available:
http://chem-bla-ics.blogspot.com/2010/09/cdk-137-changes-authors-and-reviewers.html
Users of the 1.3.x development releases are encouraged to upgrade;
users of 1.2.x are advised to wait
Hi Sebastian,
On Mon, Sep 13, 2010 at 2:44 PM, Sebastian Wolf sw...@ipb-halle.de wrote:
When I profile my project I saw that the method
org.openscience.cdk.AtomContainer.addAtom(IAtom) calls
org.openscience.cdk.ChemObject.addListener(IChemObjectListener). In this
method contains
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