Greg Landrum
cb85329ec8
fix non-inchi build ( #1018 )
2016-08-11 06:13:04 +02:00
Paolo Tosco
5d3bb11488
Fix Inchi being hardcoded into PostgreSQL ( #1009 )
...
* - this should fix the problem with "Inchi" being hardcoded into PostgreSQL
* - moved the InChI check code out of the main CMakeLists.txt
into FindInchi.cmake
2016-08-08 11:22:56 +02:00
Greg Landrum
03cd55e635
Dev/cleanup warnings ( #948 )
...
* Remove a bunch of warnings
The biggest change here is to treat the boost includes as system libraries.
This causes g++ to ignore warnings from boost.
This change still needs to be tested with clang and on Windows
* suppress a bunch of warnings on clang
2016-06-22 13:49:15 -04:00
Greg Landrum
c88ab59085
do not download the avalon distribution if we don't need it ( #858 )
2016-04-13 09:55:58 -04:00
Matt Swain
8a8717bcec
Fix building with system InChI
2016-04-09 23:00:31 +01:00
Paolo Tosco
8135eb0396
- Updated Install.md and README files related to the new CMake build
...
procedures involving the Avalon Toolkit, InChI and PostgreSQL cartridge
2016-04-03 23:06:28 +01:00
Greg Landrum
ccbebcf3ba
and another block of warnings
2016-03-30 14:03:54 +02:00
Greg Landrum
e04aed8ea8
another batch of warnings squashed
2016-03-30 13:44:21 +02:00
Paolo Tosco
8adfc6503a
- added the possibility to override AVALONTOOLS_BASE and INCHI_BASE too
2016-02-28 08:30:47 +00:00
Paolo Tosco
31f2b33cbc
- download URLs and MD5 checksums can now be overridden with CMake
...
definitions
- InChI and AvalonTools README files were updated accordingly
2016-02-28 07:49:45 +00:00
Paolo Tosco
4363a40489
- added a downloadAndCheckMD5() function which attempts to use CMake
...
DOWNLOAD first, and if it fails it falls back to curl (Unix, OS X)
or Powershell (Windows). The MD% sum is check with the nativa CMake
command md5sum
2016-02-27 22:15:46 +00:00
Paolo Tosco
ec400a896d
- improved curl workaround
2016-02-23 09:21:11 +00:00
Paolo Tosco
a76f413b0d
- reverting previous change
2016-02-23 09:13:00 +00:00
Paolo Tosco
0f0b8d4f25
- better curl workaround
2016-02-23 09:06:50 +00:00
Paolo Tosco
39a4eabea1
- added workaround for failing HTTPS protocol with older CMake versions
2016-02-23 08:47:52 +00:00
Paolo Tosco
f8e6d697ba
- now download-avalontoolkit.sh also patches the AvalonTools sources automatically
2016-02-22 22:55:44 +00:00
Paolo Tosco
44794a277a
- added the patch for AvalonTools 1.2
2016-02-21 21:56:00 +00:00
Paolo Tosco
e57714b3eb
- as per Brian's suggestion, now AvalonTools are downloaded (and patched)
...
at the CMake stage
2016-02-21 21:54:31 +00:00
Paolo Tosco
4c75676fb6
- as per Brian's suggestion now INCHI is downloaded at the CMake stage
2016-02-21 21:52:48 +00:00
Paolo Tosco
35014df23d
- tried to make the INCHI README clearer
2016-02-21 21:50:09 +00:00
Paolo Tosco
f270eb810b
- modified AvalonTools test which failed to run under Windows
2016-02-21 21:48:34 +00:00
Paolo Tosco
c18fe6410b
- added a script to download AvalonTools
2016-02-21 21:46:46 +00:00
Paolo Tosco
b86eb79618
- updated the AvalonTools README
2016-02-21 21:44:16 +00:00
Greg Landrum
b428eafd20
Merge pull request #684 from bp-kelley/dev/squash-msvc14-warnings
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Dev/squash msvc14 warnings
2015-11-30 13:44:48 +01:00
kelley
9b98a4a1af
Squash Avalon Build Warnings
2015-11-29 18:02:53 -05:00
Greg Landrum
489dbfbc9a
add a test for initstruchk, fix an input problem
2015-11-29 05:09:39 +01:00
Greg Landrum
b83b71aac0
Fixes #671
2015-11-14 08:57:25 +01:00
Greg Landrum
1cde397acb
merge commit
2015-10-30 02:58:46 +01:00
Greg Landrum
954411f9ea
Fixes #614
2015-09-20 04:26:08 +02:00
Andrew Dalke
86d1a5c1bd
removed bare excepts but could not test because I don't have PyMol
2015-09-07 13:09:01 +02:00
Greg Landrum
3937182db7
Fixes #562
2015-08-13 13:54:23 +02:00
Greg Landrum
26db26e931
add a final test for #437
2015-04-19 06:21:38 +02:00
Nadine Schneider
5d963846b8
merge
2015-04-10 09:44:18 +02:00
Greg Landrum
e330e602d2
more changes to get things working on windows
2015-03-16 05:30:47 +01:00
Greg Landrum
433a6230cd
remove unneccesary call to assignStereochemistry()
2015-02-20 07:31:32 +01:00
Greg Landrum
ca0c495676
this is the fix for #437
...
inchi tests now pass, the rest still need to be checked
2015-02-20 06:27:13 +01:00
Greg Landrum
6d7b2b0914
merge with master
2015-01-22 06:30:51 -05:00
Greg Landrum
e6ae45c3e4
verify that the ROMol form works too
2015-01-19 23:17:18 +01:00
Greg Landrum
f9ee84c7f3
robustify tests a bit more
2015-01-19 23:17:06 +01:00
Greg Landrum
c420171920
more on #408 : add initial python wrapper and some crude tests
2015-01-19 23:16:57 +01:00
Greg Landrum
e345038b25
initial version of #408 ; more testing and addition to the wrappers needed
2015-01-19 23:16:47 +01:00
Greg Landrum
3193f88709
merged with trunk; this builds but it has not been tested at all
2014-11-30 06:33:56 +01:00
Greg Landrum
42dab414ee
first pass
2014-11-13 06:23:46 +01:00
Riccardo Vianello
27ff7b6083
install the header file for the RDKit AvalonTools wrapper api
2014-10-26 18:05:50 +01:00
Greg Landrum
140183fec3
tell the InChI code not to generate aux info when it is definitely not being used
2014-10-23 06:30:24 +02:00
Richard West
2bb3dce26c
Update URLs to InChI API after inchi-trust.org website redesign.
...
Would be nice if these things were stable, eg. with DOIs,
perhaps hosted on figshare, for example.
2014-10-07 13:02:40 -04:00
Greg Landrum
15abf827c1
fix a typo in the avalontools tests
2014-10-04 04:33:31 +02:00
Greg Landrum
9fcb5d09a5
part of fixing #336 (when conformers are present, pass them through unmodified to the avalon toolkit)
2014-10-02 05:39:41 +02:00
Riccardo Vianello
95f60d21bc
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Greg Landrum
326fdc0463
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2014-08-21 05:08:56 +02:00
