Files
rdkit/Code/Geometry
David Cosgrove 774892a9ab 2ddrawenhancements2931 (#2979)
* First pass of fixing layout of OH/NH type drawing.

* Fixed scale for N/S NH type groups.

* Fixed bond end points with new display of heteroatoms.

* Fixed case where it drew aromatic dashed bonds in wrong ring for morphine.

* Minor edit.

* Fixed non-drawing of chiral bonds.

* Removed use of boost for_each.

* Modern atom traversal.

* Put in fixed scale for drawings.
Made drawMolecule() take note of prepareMolsBeforeDrawing.
Updated more iterators to modern idiom.

* Added fixed bond length for drawing.

* Fixed drawing of CH4, NH3 etc.

* Stash of working but ugly, prior to re-work.

* Better, simpler splitting of atom symbols.

* Took clang-tidy's advice about use of override.

* Tidied up drawing of text strings.

* Tweaked what is classed as vertical bond in drawing.

* fixedBondLength now down-scales if it would overflow the draw window.

* Some tidying.

* Tests for new parameters in JSON.
Fixed some existing tests where, for example, scale on picture is now different.

* Added option to rotate 2D draw coords before drawing.

* First pass at highlighting atoms in multiple colours.  Circles only at the moment.

* Line width scales if big enough.

* Tweaked SVG text drawing.

* Added highlighting with more than 1 colour on an atom.  C++ only.

* Fixed some issues with widths of highlights in a frustrating game of whackamole.
Updated some tests accordingly.

* Added Python wrapper for new drawing code.

* Removed debugging writes.

* Added C++ test for multi-coloured highlights.

* Added python test for multi-coloured highlights.

* Attempt to show radicals.

* Tidied up radicals in drawing, including a bullet instead of full stop in SVG.

* Fixed catch_tests.cpp for MolDraw2D.

* Fixed crash in Python wrappers on OSX.

* Fixed test5_2.svg bug (trailing </tspan>).
Made wavy line width scale as other lines do.

* Improved placing of charges.

* We're already in the future.

* Fixed a number of bugs that made drawMolecules not set the scales properly.

* Fixed Cairo wavy line width.

* Fixed non-closure of collision boxes.

* Added maximum font size for text, with tests.

* Addressed all Greg's first PR change requests.

* Fixed crash in extractAtomsymbols.

* stop using coordgen and adjust tests to reflect that
there's a bit of reformatting in here too

* Fixed layout of reactions.

* Fiddled with moldraw2DTest1 tests again.

* Fiddled with catch test.

* Fixed istope postion in W atom labels.

* Minor tweak to cairo,

* update expected results

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2020-03-10 17:33:59 +01:00
..
2019-04-16 12:05:47 -04:00
2019-12-31 06:43:27 +01:00
2020-03-10 17:33:59 +01:00
2015-11-14 14:58:11 +01:00
2019-04-16 12:05:47 -04:00
2018-07-25 09:14:17 +02:00
2019-04-16 12:05:47 -04:00