Hi,
I am user of cdk library. when i want to calculate the desciptors using cdk
it give this kind of error that i can not understand. plz. if anybody have
an idea, help me to solve the error. i am also given the molecule as
attachment.
deepak
Could not final configure atom 9 due to
org.openscience.cdk.exception.NoSuchAtomTypeException: Atom is unkown: Symbol:O
does not MATCH AtomType. HoseCode:O-1;=P(OOO/C,H,H/)
Exception in thread "main" java.lang.Exception: Could not final configure atom
due to problems with force field
at
org.openscience.cdk.modeling.builder3d.ForceFieldConfigurator.assignAtomTyps(ForceFieldConfigurator.java:283)
at
org.openscience.cdk.modeling.builder3d.ModelBuilder3D.generate3DCoordinates(ModelBuilder3D.java:195)
at packageWebCdk.main(packageWebCdk.java:159)
Caused by: org.openscience.cdk.exception.NoSuchAtomTypeException: Atom is
unkown: Symbol:O does not MATCH AtomType. HoseCode:O-1;=P(OOO/C,H,H/)
at
org.openscience.cdk.modeling.builder3d.ForceFieldConfigurator.configureMM2BasedAtom(ForceFieldConfigurator.java:531)
at
org.openscience.cdk.modeling.builder3d.ForceFieldConfigurator.configureAtom(ForceFieldConfigurator.java:380)
at
org.openscience.cdk.modeling.builder3d.ForceFieldConfigurator.assignAtomTyps(ForceFieldConfigurator.java:280)
out1871_opt.mol2.mol
Description: Binary data
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