Hi all, I'm using Mol2Writer to write a molecule to a file, and it's working fine until I happen to run into this type of atom:
Atom(860069, S:P, 3D:[(47.423, 10.1752, 27.0577)], AtomType(860069, N:P.3, FC:0, H:SP3, NC:0, EV:0, Isotope(860069, Element(860069, S:P, ID:P)))) in which case it throws a NullPointerException. This is being caused by SybylAtomTypeMatcher (called at Mol2Writer:257), which is not finding any matches for P.3. I'm not sure if this is a bug, but any help would be much appreciated. Cheers, Christian ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Discover what all the cheering's about. Get your free trial download today. http://p.sf.net/sfu/quest-dev2dev2 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
