In memory identity template library. #41
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…representations when every except the element type is removed.
…-util' but not committed yet (depend on this patch).
…ng placed horizontal. By setting the default bond vector as static we can check if the caller has really provided a vector to use. If the default was provided we can now still place the chain horizontal.
…ylic groups are always placed with the carbonyl pointing up or down when at the end of a chain.
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I've added the actual usage now. This means rings such as caffeine, steroids, etc, etc, are laid out nicely. I used ChEBI to create the template library and will add the code to 'cdk-build-util' once this is added (need the 'skeleton' method). Some manual tweaks were needed so an improved library that more people have looked at would be better. I've also fixed some other issues with the SDG, the comments indicated chains should be placed horizontally but this was not happening (example). Was quite a simple fix. |
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One piece towards de facto 2D layout of rings with the structure diagram generator.