The Chemistry Development Kit / Bugs / #1226 ModelBuilder3D bug

#1226 ModelBuilder3D bug - N=0 and NC=0 bond length missing

Milestone: cdk-1.0.x

Status: open

Owner: nobody

Labels: cdk-builder3d module (15)

Priority: 5

Updated: 2016-08-11

Created: 2012-05-13

Creator: Daniel Szisz

Private: No

Correct bond length is missing from the mmff94 prm file. The test molecule is O1C(C(C(C(C1O)NC(=O)N(N=O)C)O)O)CO that can be found in the drugs.smi file in the test suite.

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Daniel Szisz - 2012-05-24

Cannot find Namide-N=O bond length in mmff94 param file.

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Egon Willighagen - 2016-08-11

assigned_to: Egon Willighagen --> nobody

Group: --> cdk-1.0.x
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ModelBuilder3D bug - N=0 and NC=0 bond length missing

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#1226 ModelBuilder3D bug - N=0 and NC=0 bond length missing

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