Add substructure 1:1 node matching #45
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Codecov Report
@@ Coverage Diff @@
## master #45 +/- ##
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+ Coverage 75.24% 75.34% +0.10%
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Files 53 53
Lines 4189 4206 +17
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+ Hits 3152 3169 +17
Misses 1037 1037
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When you want to preserve some property indexed to the nodes, it's helpful to construct the node map. Documentation here isn't complete because `atommatch` and `bondmatch` are undocumented, but hopefully it sends users in the right direction.
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mojaie
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Dec 5, 2020
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When you want to preserve some property indexed to the nodes,
it's helpful to construct the node map.
I wasn't sure if this functionality already existed by other means. For my application, the
nodesetapproach in #39 (comment) is not sufficient because I want to be able to map the specific atoms between the structures. Specifically, I want to do 3d alignment to a steroid backbone, and so I want to know how to map the standard steroid carbon numbering system between two structures.This currently fails because it seems there's some overly-permissive SMARTS matching, so even if this functionality exists and I just missed it, at least the test should be useful.Nevermind, I missed the need to supplynodematcher!