Greg Landrum
fc5b52afcd
Fixes #1035 ( #1135 )
2016-11-01 11:41:12 +01:00
Greg Landrum
dc7c9b6f31
Provide SVG output from the cartridge ( #1109 )
...
* a bit of header cleanup
* Fixes #1106
* First pass, basics.
Still need tests and handling of parameters.
* initial pass at including JSON parsing of options (not complete)
* handle errors while parsing json instead of just crashing the server
* updated (and working) JSON configuration
* first drawing tests
* document the new function
* it helps to save before committing
2016-10-21 17:05:59 -04:00
Greg Landrum
f0de22fd73
Fixes #1090 ( #1105 )
2016-10-17 13:05:21 -04:00
Greg Landrum
65f3cab86a
Fixes #1056 ( #1101 )
2016-10-14 11:36:46 -04:00
Greg Landrum
98e3e941da
Merge branch 'feat/draw_multiple_mols' of https://github.com/greglandrum/rdkit into greglandrum-feat/draw_multiple_mols
2016-09-14 16:42:48 -07:00
Greg Landrum
23fce87073
Draw crossed bonds ( #1052 )
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* remove dead code
* Draw crossed bonds
2016-09-14 11:01:50 -04:00
Greg Landrum
eb2b81c1e2
handle null molecules
2016-08-31 20:13:45 +02:00
Greg Landrum
53247114a3
more grid
2016-08-31 07:20:21 +02:00
Greg Landrum
29d9251f93
first pass at drawing a grid
2016-08-31 05:01:50 +02:00
Greg Landrum
435a07a30e
better control over scaling
2016-08-30 17:56:34 +02:00
Greg Landrum
cb895f93c7
first pass of python wrapper
2016-08-30 17:02:10 +02:00
Greg Landrum
1eb2c4924a
grid drawing now working
2016-08-30 15:18:32 +02:00
Greg Landrum
8b6ecda0cd
first pass at multiple panels
2016-08-30 14:41:56 +02:00
Greg Landrum
ad79aff187
more or less works
2016-08-30 13:45:36 +02:00
Paolo Tosco
87b69a7d82
Added the option to label deuterium and tritium as D and T ( #1011 )
...
* - added the option to label deuterium and tritium as D and T
to the C++ and Python drawing code
* - added test for deuterium/tritium labels
2016-08-19 04:51:04 +02:00
Greg Landrum
ddb13ecc16
Add an initial version of wavy bonds ( #1014 )
...
* Add an initial version of wavy bonds
Used for attachment points and unknown stereochem
This is not a perfect implementation, but is a decent place to start
Currently only supports SVG and Cairo canvases.
* code review cleanup
2016-08-16 08:06:27 +02:00
Greg Landrum
91212a4eb3
A variety of drawing-related changes ( #986 )
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* Fixes #982
also changes bond-wedging algorithm to favor lighter non-ring bonds
* prefer wedging bonds to lower-degree atoms
* Fixes #983
* small fixes
- Fix a problem where a chiral atom is selected to draw a wedge to instead of a ring atom
- Fix a problem where two calls to PrepareMolForDrawing() led to two wedged bonds from an atom.
* Fixes #985
This isn't the most satisfying solution (the wedged bonds are sometimes a bit too large), but it gives reasonable results on the test cases I've tried.
2016-07-25 17:28:41 -04:00
Greg Landrum
0705af7a41
Fixes #953 ( #954 )
2016-06-24 07:42:21 -04:00
Greg Landrum
7ee545f717
Fixes #932 ( #950 )
2016-06-21 14:32:39 -04:00
Greg Landrum
126788e473
Fix/github910 ( #913 )
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* A big step towards solving #910
1) Rank atoms by inverse atomic number (ensures Hs go last)
2) Use heavy-atom degree when doing layout (ensures Hs do not change gross geometry)
* basic testing
* take degree into account with ranks too
* further improvements of relative ranking.
definitely need some cleanup of this now
* some cleanup
* add an explicit test
2016-05-20 05:23:12 +01:00
Greg Landrum
e2dca37212
another test case
2016-04-14 15:56:44 +02:00
Greg Landrum
8c3d28da67
Fixes #860
2016-04-14 15:50:36 +02:00
Greg Landrum
33489e70e3
Fixes #852
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* Fixes #852
The test added is the usual thing for the drawing code: produce some files for visual inspection.
* limit the number of lines in a short wedge
2016-04-11 13:40:44 -04:00
Greg Landrum
a7d163471d
make it easier to draw a molecule with a legend. Note: should clean up the backend code some... there is way too much duplication here
2016-03-05 16:38:07 +01:00
Greg Landrum
3a5d1bd6c8
fix getAtomCoords() and add a test for it
2016-03-05 16:22:02 +01:00
Greg Landrum
db5f8d43aa
Add the ability to do legends on molecules in MolDraw2D
...
Relevant to #424
2016-03-05 15:44:55 +01:00
Greg Landrum
19fc030f70
turn tests back on
2016-03-03 16:12:04 +01:00
Greg Landrum
94f602e54e
fix a y origin problem
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add an additional test
2016-03-03 16:10:54 +01:00
Greg Landrum
3d0d9bc5ba
switch to an enum for the draw type;
...
Cairo and SVG build
Cairo looks mostly ok
SVG is still a disaster
2016-03-03 10:32:05 +01:00
Greg Landrum
dac6eef2d8
basics ok: the molecule now renders properly. Text is still not right
2016-03-03 08:55:05 +01:00
Greg Landrum
5a7acf3e6c
merge master
2016-03-03 04:40:12 +01:00
Greg Landrum
06074eee12
merge on trunk
2016-02-19 19:52:29 +01:00
Greg Landrum
27a267bd6c
Fixes #781
2016-02-17 16:19:01 +01:00
Greg Landrum
c187536865
this is not even close to being right
2016-02-15 16:51:41 +01:00
Greg Landrum
851ba30bcd
first pass preparation for rendering.
...
Fixes #771
2016-02-15 14:59:42 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
c936e589a8
Silence boost include warnings
2015-10-18 16:51:21 -04:00
Greg Landrum
9314b3d39a
support not clearing the background in drawings or explicitly setting the color;
...
fixes #587
2015-09-17 05:15:59 +02:00
Greg Landrum
1bf6ef3d65
Get carbons with isotopes/charges displaying properly
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part of #512
2015-05-28 05:43:25 +02:00
Greg Landrum
c1704daccd
support supplying highlight radii
2015-03-04 07:21:03 +01:00
Greg Landrum
621a9e9fec
Initial pass at highlighting atom regions. Currently does a rectangle behind the atoms.
2015-03-01 11:18:51 +01:00
Greg Landrum
61c153d495
test client-provided drawing context
2015-02-12 06:07:57 +01:00
Greg Landrum
73166adbe1
allow construction of cairo Drawers without providing a context
2015-02-12 06:03:33 +01:00
Greg Landrum
cbfa704f0c
more point operations
2015-02-10 07:09:39 +01:00
Greg Landrum
da4f426ce1
remove typo in test
2015-02-10 04:15:59 +01:00
Greg Landrum
401f218de8
run less iterations of the multi-threaded test so that I am less tempted to turn it off
2015-02-10 04:13:08 +01:00
Greg Landrum
5d3d417db5
atom labels trump attachment lines
2015-02-10 04:11:49 +01:00
Greg Landrum
9b6b6dc4cd
working on showing attachment lines
2015-02-09 06:06:59 +01:00
Greg Landrum
3c8e06092a
atomLabels data member should not be a pointer
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ensure atomLabels is visible to python
2015-02-09 05:14:58 +01:00
Greg Landrum
2324acb589
support highlighting close contacts
2015-02-08 07:05:47 +01:00
