SKETCH-2697 prefer positions with positive coordinates to break ties …#261
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ZontaNicola merged 6 commits intoschrodinger:mainfrom Mar 30, 2026
Merged
SKETCH-2697 prefer positions with positive coordinates to break ties …#261ZontaNicola merged 6 commits intoschrodinger:mainfrom
ZontaNicola merged 6 commits intoschrodinger:mainfrom
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…when picking regions in empty space
JarrettSJohnson
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Mar 5, 2026
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| best_i = *std::max_element(tied_indices.begin(), tied_indices.end(), | ||
| [&score_angle](int a, int b) { | ||
| return score_angle(a) < score_angle(b); | ||
| }); |
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haven't tried, but looks like a good candidate for a projection
best_i = *std::ranges::max_element(tied_indices, {}, score_angle);
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whoo what kind of magic is that! thanks!
ethan-schrodinger
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Mar 5, 2026
cdvonbargen
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Mar 5, 2026
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Do you have any example picture of before/after?
KevKeating
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Mar 5, 2026
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hmm I'm now thinking that what I have here is not going to work in this case... |
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I had CLAUDE implement Kevin's suggestion and place annotations close to the horizontal position. here's the examples from the case |
ZontaNicola
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KevKeating
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Mar 26, 2026
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Description
This function looks at the bond directions and picks the biggest white space region around a center, so that we can, for instance, add the chirality labels in there. When there's a tie, (common with three substituents at 120°), instead of picking the first one we come across, we now pick one that has y>0 and x>0. The direction is somewhat arbitrary (although I think we want labels above and to the right whenever possible), but it's important it's the same for every center. This way we avoid clashes where we pick regions on opposite sides for very close centers.
Testing Done
CLAUDE did the maths and added a test