Feature/update template handler #165
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…lows us to orientate heterocycles.
…ry off results (shown in patch notes).
johnmay
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Nov 7, 2015
…displeased results if the entire ring system wasn't mapped (#165) and since in that case we can use canonicalisation (Identity Templates) they are redundant.
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I suspected this the other month when trying to handle Rich A's example of the fullerene with a custom template. The TemplateHandler used for 2d substructure templates has been out of action for a while. This patch updates it to newer graph (sub)isomorphism APIs and adds some utils for aligning to a reference.
The primary use case I wanted was to align depictions to a common (sub)structure:
It turns out you get some odd layouts now it's fixed, the default library has 5 templates, the forth one (a macrocycle) hit one of my tests and threw up something unexpected:
For now I've disabled the templates by default due to this. One way to have the best of both would be to have two sets of substructure templates, ring systems / general. We only match the ring templates if there are no bridges. Open to other suggestions.