Matt Swain
d05a47ede9
Improved OB version check in setup.py
2019-03-21 23:55:23 +00:00
Matt Swain
0910928392
Simplify pkg-config wrapper in setup.py
2019-03-21 23:53:54 +00:00
Matt Swain
59792513e3
Simplify metadata in setup.py
2019-03-21 23:52:09 +00:00
Matt Swain
bd031bcaa8
Find version from __init__.py to avoid hardcoding in setup.py
2019-03-21 23:50:12 +00:00
Matt Swain
9e29155155
Simplify setup.py long_description
2019-03-21 23:48:16 +00:00
Matt Swain
1d71075f19
Fix setup.py indentation
2019-03-21 23:46:51 +00:00
Noel O'Boyle
978bc4f80e
Add the OB version in as a text string to the __init__.py via configure_file
2019-03-07 21:08:02 +00:00
Noel O'Boyle
044cbaafb2
Make sure it works on Windows as before
2019-03-06 21:10:52 +00:00
Noel O'Boyle
0c8c4d8d4e
Use Matt Swain's __init__.py hack to support 'import openbabel' but mark as deprecated
2019-03-06 15:42:45 +00:00
Noel O'Boyle
0cebc5bc08
Use a relative import so that Python 3 (and 2) are happy
2019-03-05 20:49:50 +00:00
Noel O'Boyle
5f58dd2a90
Update tests
2019-03-04 20:45:27 +00:00
Noel O'Boyle
7a109535c1
Install to an open babel subfolder
2019-03-02 20:44:49 +00:00
Noel O'Boyle
717b6567cb
Add init.py
2019-03-02 20:44:06 +00:00
Noel O'Boyle
0f14880c01
Minor fix to Eigen definition
2019-02-28 21:34:03 +00:00
Noel O'Boyle
13fbcc822b
Initial changes
2019-02-27 21:06:04 +00:00
Noel O'Boyle
5937140d08
Merge branch 'master' into smilesrxn
2018-07-18 22:01:18 +01:00
Noel O'Boyle
a4c574a07d
Re-enable vector.clear() to allow wrapped std::vectors to be reused, with some possible (?) performance benefit.
2018-05-05 20:07:31 +01:00
an.nguyen
46df170c65
Remove OBChemTsfm.Init
2018-04-19 07:34:05 +02:00
Noel O'Boyle
115160c8e6
Move the facade code out into its own class and expand it
2018-04-18 20:24:53 +01:00
Noel O'Boyle
f9e8ba255c
Rename obpairtemplateint to OBPairInteger (like the C++ API typedef). Also might as well add OBPairFloatingPoint at the same time.
2018-04-18 20:24:53 +01:00
an.nguyen
e4752e459a
Add stereo + obfunctions + kekulize to ruby binding
2018-04-18 10:47:34 +02:00
Christoph Hille
56776d15a6
Using pillow instead of PIL
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The problem of PIL: the latest version is of 2009 and so there are dependency problems with the new version of numpy and matplotlib
I'm using python2.7 and conda. With pillow there are no dependency problems with the newest numpy and matplotlib versions and "the molecule drawing functianality" works well (y)
2018-04-18 00:02:59 +02:00
Matt Swain
5ae75deaaa
Fix linking of python bindings
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Don’t link against python on Mac, using “-undefined dynamic_lookup” to allow this.
2018-03-30 19:42:35 +01:00
Geoff Hutchison
615e5f515a
Merge pull request #1775 from baoilleach/DLOpenFlags
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In the Python bindings, reset the DL open flags after importing _openbabel
2018-02-11 20:40:15 -05:00
Noel O'Boyle
3b86b037b4
Move the setting and resetting of the DL open flags to where 'import _openbabel' occurs in openbabel.py
2018-02-11 08:31:02 +00:00
Noel O'Boyle
e287255158
Reset the DL open flags after loading the plugins.
2018-02-08 21:09:53 +00:00
Eloy Felix
336abe5694
removed OASA comment. OASA is not used anymore for 2D coordinates generation
2018-02-04 20:48:22 +00:00
Eloy Felix
4baf8a674b
add Molecule.make2D function, fixed test
2018-01-24 17:30:14 +00:00
Eloy Felix
06e233e2ca
add Molecule.make2D function
2018-01-24 16:49:44 +00:00
Noel O'Boyle
65074163ee
Compiling the Python bindings (at least) failed as OBBitVec was not yet defined. I've moved it before the mol.h include.
2018-01-10 20:39:37 +00:00
Noel O'Boyle
bb4bc5f521
Update bindings
2017-12-28 21:02:27 +00:00
Noel O'Boyle
1d9944fa0b
Refactor handling of atom classes. Store them as "Atom Class" data on
...
the atom, rather than in an OBAtomClassData object on the molecule.
2017-12-28 21:02:27 +00:00
Noel O'Boyle
b893521c2e
Reduce Python bindings by 20% by avoiding adding methods from the iterated object to the iterator
2017-12-16 21:31:37 +00:00
Casper Steinmann
dd002f380d
Expose obfunctions api through python bindings
2017-11-22 11:29:38 +01:00
Geoff Hutchison
9f2a742e11
Merge pull request #1686 from jeffjanes/SWIG_message
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Clarify option needed to generate SWIG bindings.
2017-11-13 15:42:35 -05:00
Jeff Janes
2ccf8f70f4
Fix include directory for building Chemistry::OpenBabel
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The header file openbabel/babelconfig.h is not in ../../include,
but rather is in ../../build/include.
2017-11-09 10:06:49 -08:00
Jeff Janes
438474f24d
Correct spelling of file name for Perl bindings
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The MANIFEST file has openbabel-perl.cpp spelled with
an underscore rather than a dash. This causes a
confusing but otherwise harmless warning when running
`perl Makefile.PL`.
2017-11-09 09:55:09 -08:00
Jeff Janes
45c0b4c5fd
Clarify option needed to generate SWIG bindings.
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If you try build bindings which have not been generated,
it provides a suggestion which, when copied into the cmake
command line, does not work. -DRUN_SWIG is not a switch,
it requires an argument.
2017-11-09 09:04:00 -08:00
Noel O'Boyle
d11d460514
Merge pull request #1673 from Acpharis/pybel_bytes_filename
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Use isinstance to test if filename is bytes. Fixes #1615 .
2017-10-26 16:37:53 +01:00
David Hall
3194850fc3
use isinstance to test if filename is bytes
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Address #1615 by testing if filename is an instance of bytes and use a
bytes suffix in that case. This seems to be the approach used in cpython
source code, so I take it for being pythonic at the moment. (e.g.
https://github.com/python/cpython/blob/3f9183b/Lib/posixpath.py#L119 )
2017-10-24 08:31:28 -04:00
Geoff Hutchison
24ce2dbf46
Add support for wrapping GetRGB() call to return r, g, b params.
2017-10-20 17:19:46 -04:00
Thomas Heavey
5830d0c2f1
clarified required use of OBMol object
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While running the code as given originally would work, the re`import` of openbabel made it seem that the second and third examples would work independently when in fact they won't without defining `mol = openbabel.OBMol()`.
2017-10-06 15:00:39 -04:00
oititov
6c9d2af092
Added fix for OBMolAtomBFSIter in Python3
2017-09-13 17:30:40 +03:00
Geoff Hutchison
78f0ebee5a
Merge pull request #1608 from cmanion/csharp-bindings
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Fix some small misspellings in the csharp bindings
2017-08-31 11:33:26 -04:00
Charlie Manion
711b1f8f20
added matrix-matrix multiplication to the csharp bindings
2017-08-01 16:29:39 -04:00
Charlie Manion
18e475146e
added ability to carry out matrix-vector multiplication to csharp bindings
2017-08-01 15:14:49 -04:00
cmanion
066ad0ee5d
fixed some small misspellings in the csharp bindings
2017-08-01 11:04:40 -07:00
Noel O'Boyle
444be6e64a
Remove all mention of OBIsotopeTable and isotab
2017-07-06 20:56:59 +01:00
Noel O'Boyle
0d2d13e6a6
Update Python bindings
2017-07-06 07:38:14 +01:00
Noel O'Boyle
eff3c755e6
Remove OBElement and OBElementTable.
2017-07-05 21:07:39 +01:00
