The Chemistry Development Kit / Bugs / #1227 ModelBuilder3D bug

#1227 ModelBuilder3D bug - bad N atom type in rings with NC=O atom

Milestone: cdk-1.0.x

Status: open

Owner: nobody

Priority: 5

Updated: 2016-08-11

Created: 2012-05-13

Private: No

The configurator does not handle the rings containing amide planes well. The buggy test molecule was e.g.: O=C1N(C(=O)C(C(=O)N1)(CC)CC)C.

Daniel Szisz - 2012-05-24

JUnit test added to bug report.

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Daniel Szisz - 2012-05-24

Bad N atom type assigned to ring N atom : sp3 N atom is assigned instead of planar sp2.

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