Hi all,

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, charge type and status bit lines are ignored. Does anybody know
why, and are there plans for adding the later? Is there an alternative
format which does support formal charge in the CDK?

Best regards,

Thomas

------------------------------------------------------------------------------
Start uncovering the many advantages of virtual appliances
and start using them to simplify application deployment and
accelerate your shift to cloud computing.
http://p.sf.net/sfu/novell-sfdev2dev
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user

Reply via email to