The Chemistry Development Kit / Bugs / #1223 ModelBuilder3D bug

#1223 ModelBuilder3D bug - incorrect MMFF94 NO_2 atom type

Milestone: cdk-1.4.x

Status: closed

Owner: nobody

Priority: 5

Updated: 2016-08-11

Created: 2012-05-08

Private: No

ForceFieldConfigurator.assignAtomTypes assigns bad mmff94 atom type to NO2 N in CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N+[O-] molecule.

Egon Willighagen - 2016-08-11

assigned_to: Egon Willighagen --> nobody
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John May - 2016-08-11

status: open --> closed
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John May - 2016-08-11

http://efficientbits.blogspot.co.uk/2015/08/mmff-partial-charges-improvements-in-cdk.html

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