Add wavy stereo bond support to cdxml #5755
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bp-kelley
commented
Nov 14, 2022
greglandrum
approved these changes
Nov 17, 2022
| } else if (bond.display == "Wavy") { | ||
| switch(bond.getBondType()) { | ||
| case Bond::BondType::SINGLE: | ||
| bnd->setBondDir(Bond::BondDir::UNKNOWN); |
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This is probably not part of this PR, but the mol file parser sets the _MolFileBondCfg property on bonds which have wedging information. This is then used by the CXSMILES writer and in reapplyMolBlockWedging(). It's worth considering doing that for the CDXML parser as well at some future point.
greglandrum
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Nov 23, 2022
* Add wavy stereo bonds * Add wavy single bonds * Single bonds have bond stereo stripped Co-authored-by: Brian Kelley <bkelley@relaytx.com>
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Fixes #5752