Files
David Cosgrove f9b47d907f Add ACS1996 drawing style (#5425)
* Started on ACS 1996 drawing mode.
Significant change (not by itself, sadly) is that MolDrawOptions::lineWidth has changed from int to double to allow for ACS requirement of 0.6px bond widths.

* Wavy lines and dashed wedges.

* Better dashed wedges.

* Rounder wavy bonds, same as SVG.

* Added FreeSans font for ACS1996 mode.

* Add help functions to write enum classes to ostream.

* Dashed wedge separation now 2.5px between line edges rather than line middles.  Therefore wider gap between lines.

* Increase offset for wavy bond.  Get classes for atoms and bonds in wavy bond correct.

* For SMILES input, option to force wavy and crossed bonds for unspecified stereochem.

* Tidy debugging.

* Extra space round atom labels.

* Extra space between chars in freetype string.

* Reformats.

* Change double bond offset.

* Improve ring double bonds.

* Simple non-ring double bonds all working.

* Tidy.

* All double bonds seem good.

* Remove redundant function.
Move calcTripleBondLines into DrawMol for consistency with calcDoubleBondLines.
Use doubleBondOffset for wavy lines.

* Correct spacing between FT chars.

* Tidying.

* Use MolBlock wedging if there is any.  Needs to be made an option.

* If dashed wedge thick end has bonds of it, stop one dash short.

* Adjust solid wedge ends to line with attached bonds.

* Width of wedge ends now based on double bond separation.

* Change catch_tests.cpp

* Rounder waves in wavy lines.

* Dashed wedges same width even if one dash less..

* Embedded Roboto-Regular font in code.

* Fix docstrings.

* doubleBondTerminal swapped ends.
Deal with O2 - 2 terminal atoms of degree 1.

* Fix terminal double bonds.

* Slightly fatter truncated wedge bonds.

* Fix crash on complicated double bonds.

* Control more assert tests with DO_TEST_ASSERT.

* Fix 2 colour solid wedges.
Fix slanted wedge for morphine (test1_5).

* Change definittion of multipleBondOffset to fraction of mean bond length.

* Don't slant end of solid wedge to atom symbol.

* Fix wiggle separation.

* Fix 2-colour terminal double bonds.

* Fix colours on triple bonds.

* Don't attempt to draw non-existent points in triangle..

* Symmetric bond for P=O and like.

* Fix query bonds.

* Reformatting.

* Tidy up use of font.

* Add FreeSans font and license to $RDBASE/Data/Fonts.

* Draw unspecified stereo as unknown.

* Add check_file_hash.

* Tidying.

* Tidying.

* Start Python wrappers.

* Fix solid wedges for 3-connected atoms.

* Docstrings.

* Tidying.

* Alter width of bond highlights in ACS 1996 mode.

* Expose setACS1996Options and mean BondLength in Python.

* Expose drawMolACS1996Cairo in Python.
Docstrings.

* Extra padding between legend and picture in flexicanvas.

* Python tests.

* Tidy catch tests.

* Tidying.

* Fix catch tests.

* Fix no Freetype tests.

* Draw solid wedge more sensibly..

* Fix bond end at solid wedge.

* Tidy.

* Fix Python Cairo build issues.

* Fix wedge end shape for terminal double bonds.

* Hide the joins at the bond ends.

* Fix gcc pickiness.

* Extra test for no atom labels.

* Change where it looks for FreeSans.ttf for ACS1996 drawings.

* Same number of waves for wavy bonds in SVG and Cairo.

* Same number of waves for wavy bonds in SVG and Cairo.

* rename unspecifiedStereoIsUnknown to markUnspecifiedStereoAsUnknown and move to MolFileStereochem.h

* refactor use of iterators

* py docs update

* undo a bunch of bad formatting changes

* remove FreeSans

* get windows builds working

* Fix problem with Windows build.

* Changes in response to review.

* Align description of unspecifiedStereoIsUnknown in C++ to match Python.

* Still working on file open modes.

* Took out extraneous functions for drawing in ACS1996 mode, including the one that was breaking the windows build.

* Add RDKIT_MOLDRAW2D_EXPORT.

* Fix expected test results.

* Clarified warning.

* RDKIT_MOLDRAW2D_EXPORT missing.

* Windows!

* Update Code/GraphMol/MolDraw2D/rxn_test1.cpp

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
Co-authored-by: greg landrum <greg.landrum@gmail.com>
2022-07-21 18:11:33 +02:00
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