Eisuke Kawashima
b59ba6dd04
Remove std::binary_function, which is removed in C++17 ( #2464 )
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* refactor: do not use `std::binary_function`, which is removed in C++17
fix #2461
* refactor: regenerate scripts/R/examples/openbabelR/src/openbabel-R.cpp
2022-08-03 10:01:58 -04:00
dkoes
bb7b0fc71e
Resolve Issue #1999
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Include kekulize.h in bindings so you can run OBKekulize.
2020-09-26 20:37:14 -04:00
David Koes
4b5d4c426f
IsElement implemention, make OBElements::Element enum ( #1754 )
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* IsElement implemention, make OBElements::Element enum
* Fix php include. Consistent renaming.
Resname all the single character residue constants. Do this instead of
defining natively in python since the actual constants are arbitrary and
so could change (unlike elements)
Co-authored-by: David Koes <dkoes@beefy.dcb.private.net >
2020-05-03 15:25:03 -04:00
kevin
aac13e34cf
R script updates ( #2145 )
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* changes for building ChemmineOB
* removed some local changes
2020-04-03 11:35:26 -04:00
Noel O'Boyle
f96f03580e
Update bindings for lack of ChiralData
2019-04-16 09:21:03 +01:00
Noel O'Boyle
7330eff772
Update bindings for lack of rand.h
2019-04-15 20:54:45 +01:00
Noel O'Boyle
3b63eed7b2
Update bindings for changes to headers
2019-04-14 21:16:00 +01:00
Noel O'Boyle
71128d38a8
Revert "Remove outdated stereo code"
2019-04-07 17:57:22 +01:00
Noel O'Boyle
7cc1d51331
Update bindings for lack of ChiralData
2019-03-17 20:20:43 +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
a170a4e5ad
Fix comment symbol in swig interfaces
2016-06-25 21:08:13 +01:00
khoran
1a63ab8080
Add R to ALL_BINDINGS, fix EIGEN dependancy issue.
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The forcefield.h file causes a build error if the EIGEN
library is not included, so I move it into the
HAVE_EIGEN section in the openbabe-R.i file.
2013-11-27 22:20:59 -05:00
khoran
4186ea5776
added README, a test file and an example R package
2013-11-27 22:20:59 -05:00
khoran
d30dd4b01c
added R swig interface
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all compiles now
2013-11-27 22:20:59 -05:00
