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Allow wedged double and aromatic bonds - #7495

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greglandrum merged 3 commits into
rdkit:masterfrom
greglandrum:feat/allow_wedged_double_and_aromatic_bonds
Jun 7, 2024
Merged

Allow wedged double and aromatic bonds#7495
greglandrum merged 3 commits into
rdkit:masterfrom
greglandrum:feat/allow_wedged_double_and_aromatic_bonds

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@greglandrum

@greglandrum greglandrum commented Jun 5, 2024

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When working with atropisomers, it's more or less inevitable that we're going to have things like this happen and we need to be able to render them.

This uses the following drawing style for these cases (shown here for aromatic bonds):
image

(yes, the example molecule is a stupid one... the idea is just to show what the drawing style is)

This is a first pass and the testing isn't really there.
switch to not using freetype for the tests
@greglandrum greglandrum added this to the 2024_03_4 milestone Jun 5, 2024
Comment thread Code/GraphMol/MolDraw2D/DrawMol.cpp Outdated
int at2Idx = bond->getEndAtomIdx();
adjustBondEndsForLabels(at1Idx, at2Idx, end1, end2);

bool skipFirstLine = false;

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Would "skipOuterLine" be more descriptive if I'm understanding this correctly?

@bp-kelley bp-kelley left a comment

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Such a simple change to the rendering, nice!

@DavidACosgrove DavidACosgrove left a comment

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Very elegant.

@greglandrum
greglandrum merged commit 8c27805 into rdkit:master Jun 7, 2024
@greglandrum
greglandrum deleted the feat/allow_wedged_double_and_aromatic_bonds branch June 7, 2024 03:09
e-kwsm pushed a commit to e-kwsm/rdkit that referenced this pull request Jun 30, 2024
* support wedging in double and aromatic bonds

This is a first pass and the testing isn't really there.

* add expected test results (from windows...)
switch to not using freetype for the tests

* response to review
greglandrum added a commit that referenced this pull request Jul 1, 2024
* support wedging in double and aromatic bonds

This is a first pass and the testing isn't really there.

* add expected test results (from windows...)
switch to not using freetype for the tests

* response to review
yishutu pushed a commit to yishutu/rdkit that referenced this pull request Aug 15, 2024
* support wedging in double and aromatic bonds

This is a first pass and the testing isn't really there.

* add expected test results (from windows...)
switch to not using freetype for the tests

* response to review
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3 participants