The Chemistry Development Kit / Patches / #743 Vertex Adjacency Magnitude

#743 Vertex Adjacency Magnitude

Milestone: Accepted

Status: closed

Owner: nobody

Labels: None

Branch: master

Priority: 1

Updated: 2014-04-06

Created: 2014-02-11

Creator:

Private: No

The Vertex Adjacency Magnitude descriptor requires the number of heavy atom - heavy atom bonds as input. The current incorrect calculation retrieves the number of heavy atoms instead. Correct bond number estimation and test cases have been added based examples from MOE.

1 Attachments

vertex_adjacency_impact.diff

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John May - 2014-02-23

apply patches from diff doesn't work - this patch can be cherry picked from https://github.com/johnmay/cdk/compare/master-bootstrap

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Egon Willighagen - 2014-04-06

status: open --> closed

Group: Needs_Review --> Accepted
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Egon Willighagen - 2014-04-06

Looks good to me. I would have appreciated some pointers for me to see the correctness of the misinterpretation of the implementation before, but then again, I should just have read the paper...

Accepted and pushed.

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Vertex Adjacency Magnitude

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#743 Vertex Adjacency Magnitude

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