Brian Kelley
cc1cfecff2
Save the atom bookmarks so we can deconvolute reaction products.
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This also ensures the atom bookmarks in the reactants
are cleared (allows a product to be a reactant since we
no longer clear the product bookmarks)
2015-03-14 15:52:35 -04:00
Greg Landrum
be510b4b9e
Merge pull request #450 from bp-kelley/dev/property-queries
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Dev/property queries
2015-03-12 10:52:03 +01:00
Brian Kelley
93f31d07cd
RDKit python API learns Atom/Bond Queries on properties
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BondQuery was exposed to python
Atoms and Bonds can now set and Query String/Int/Bool
and Double properties through python.
2015-03-11 23:22:35 -04:00
Brian Kelley
90696994bc
RDKit learns how to make HasPropertyQuery atoms/bonds from python
2015-03-11 20:15:21 -04:00
Brian Kelley
d61c78581d
RDKit learns how to release the GIL in python
2015-03-11 20:08:09 -04:00
Greg Landrum
74125f685c
Fixes #443
2015-03-05 06:38:38 +01:00
Greg Landrum
c1704daccd
support supplying highlight radii
2015-03-04 07:21:03 +01:00
Greg Landrum
678b0d0c15
Merge branch 'outline_atoms'
2015-03-01 11:19:06 +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
feb44087dc
Support tagging atoms in output. The only canvas that currently supports this is SVG.
2015-03-01 11:18:11 +01:00
Greg Landrum
7932b3d7d8
Fixes #441
2015-03-01 06:56:42 +01:00
Greg Landrum
220e2bbdcf
add few more atom.getProp tests
2015-02-28 06:38:21 +01:00
Brian Kelley
7fcf0bda9e
RDKit learns how to query Atom/Bond properties
...
QueryBond qB;
qB.setQuery(makePropQuery<Bond, double>("foo", 2));
QueryAtom qA;
qA.setQuery(makePropQuery<Atom, string>("foo", “bar”));
2015-02-27 08:28:17 -05:00
Brian Kelley
7a8df171d0
RDKit learns how to query properties on Atoms
...
Examples:
QueryAtom qA;
qA.setQuery(makeAtomHasPropQuery("foo"));
QueryAtom qA;
qA.setQuery(makeAtomPropQuery<double>("foo", 2));
QueryAtom qA;
qA.setQuery(makeAtomPropQuery<std::string>("foo", "bar"));
2015-02-25 15:28:34 -05:00
Paolo Tosco
4f7482139f
- fixed tests failing on Windows when retrieving sources through the
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Windows git client, which converts line terminators to CR+LF
- added a conditional compilation clause to Code/RDBoost/import_array.h
to avoid a compilation error on Windows with Python3
2015-02-22 21:49:40 +00:00
Greg Landrum
6015efb370
cleanup a mistake
2015-02-21 14:51:03 +01:00
Greg Landrum
8846f4dbee
Fixes #438
2015-02-21 14:20:47 +01:00
Greg Landrum
4363ac9338
Fixes #432
2015-02-21 08:15:58 +01:00
Greg Landrum
f49f681abf
make the cartridge makefile a bit clearer
2015-02-13 12:41:30 +01:00
Greg Landrum
2d2133b41c
add the cairo Drawer to the python wrapper
2015-02-12 06:17:49 +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
c49bf27031
fix a windows compile problem
2015-02-11 04:48:47 +00:00
Greg Landrum
e9f46222e4
support providing color maps to python
2015-02-11 04:33:51 +01:00
Greg Landrum
cbfa704f0c
more point operations
2015-02-10 07:09:39 +01:00
Greg Landrum
7dc2645175
first steps towards using point operations; this will be an ongoing thing
2015-02-10 05:13:10 +01:00
Greg Landrum
17014d235c
first pass at switching to using Point2D instead of std::pair for coords
2015-02-10 04:58:27 +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
551627c14d
First basic version of #433
2015-02-08 08:31:08 +01:00
Greg Landrum
6ef25b6736
fix polygon drawing bug in SVG canvas
2015-02-08 07:06:04 +01:00
Greg Landrum
2324acb589
support highlighting close contacts
2015-02-08 07:05:47 +01:00
Greg Landrum
051ff124bb
attend to the atom circling and line width multiplier arguments from python
2015-02-08 06:17:10 +01:00
Greg Landrum
f73307270b
support confIds in drawing
2015-02-08 06:16:31 +01:00
Greg Landrum
e8e510e14c
add drawRect to MolDraw2D
2015-02-08 05:38:58 +01:00
Greg Landrum
250ebffee5
cleanup the SWIG wrappers for the MolDraw2D a bit
2015-02-08 05:34:44 +01:00
Greg Landrum
f06742040d
switch to use continuous highlighting by default
2015-02-08 04:58:55 +01:00
Greg Landrum
f5cc3bdc15
improve some of the text handling
2015-02-08 04:58:27 +01:00
Greg Landrum
fd0d50d24b
remove extra debugging statement
2015-02-06 06:35:11 +01:00
Greg Landrum
60ec459531
make highlights work better in large molecules
2015-02-06 06:34:18 +01:00
Greg Landrum
080309f899
cleanup color assignments; get them to match the python code
2015-02-06 06:17:21 +01:00
Greg Landrum
45671d59d6
add continuous highlighting
2015-02-06 05:57:44 +01:00
Greg Landrum
0574c28d57
add tests for highlight colour
2015-02-06 05:15:38 +01:00
Greg Landrum
0a0047e96a
make highlighted bonds twice as thick
2015-02-06 05:11:05 +01:00
Greg Landrum
c294cb1168
show some status updates in test
2015-02-06 05:05:21 +01:00
Greg Landrum
8bfab39853
test multithreaded drawing
2015-02-06 05:02:28 +01:00
Greg Landrum
c3751181b1
add a couple SVG tests to the java wrappers
2015-02-06 03:21:04 +01:00
