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15 Commits
Author SHA1 Message Date
Eisuke Kawashima b59ba6dd04 Remove std::binary_function, which is removed in C++17 (#2464) 
* 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 
Include kekulize.h in bindings so you can run OBKekulize.
 2020-09-26 20:37:14 -04:00
David KoesandDavid Koes 4b5d4c426f IsElement implemention, make OBElements::Element enum (#1754) 
* 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) 
* 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Noel O'Boyle 71128d38a8 Revert "Remove outdated stereo code" 2019-04-07 17:57:22 +01:00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. 
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 
all compiles now
 2013-11-27 22:20:59 -05:00