Commit Graph

9 Commits

Author SHA1 Message Date
Greg Landrum
66d92b1be0 fixes #2727 (#2728)
* fixes #2727

* remove printing

* Update DistanceGeometryTests.java
2019-10-19 09:07:54 -04:00
Francois Berenger
7ec8ec0bb9 Vdv radii from blue obelisk (#2154)
* updated atomic radii to follow the Blue Obelisk Data Repository

Ubuntu package bodr version 10-1; radii are from file
/usr/share/bodr/elements.xml

* typo

* use 2.0 as default VDW radius instead of 1.7

for elements missing from the Blue Obelisk Data Repository

* Document the atomic_data

* update expected test results

* update java tests

* allow a bit more slop when comparing confs

For cross-platform stability
2019-05-29 09:23:27 +02:00
Greg Landrum
404df80b8a make sure that the global EmbedParameter objects are not writeable from Java (#1824) 2018-04-17 13:37:04 +02:00
Greg Landrum
051a4deb12 add tests for the new param objects from java 2016-11-05 20:03:25 +01:00
Greg Landrum
4315388f77 Add a parameters structure for controlling the embedding options. (#1121)
* initial version; no actual testing yet

* start on tests

* rename seed->randomSeed; add tests

* add support in java wrapper

* add support in python wrapper

* initial version; no actual testing yet

* start on tests

* rename seed->randomSeed; add tests

* add support in java wrapper

* add support in python wrapper

* yapf

* document the parameter object;
introduce pre-defined const objects for ETDG, ETKDG, and KDG

* this is why we write tests

* swig did not like the initialization in the header file
2016-11-01 11:39:03 +01:00
Greg Landrum
cb710340a1 Support ETKDG from within the SWIG wrappers (#1010)
* add test files

* add seed to the mol name so that it is obvious

* add support (and tests) for ETKDG to Java
2016-08-08 11:08:55 +02:00
Greg Landrum
40908a43da mmff into SWIG wrapper. first tests
note: these changes remove some direct ff-manipulation functionality that was
present previously
2013-10-12 16:24:18 +02:00
Greg Landrum
0b83ef0097 get java tests working 2013-09-24 07:55:11 -04:00
Greg Landrum
c7ef21088b add initial version of new swig wrappers 2011-04-07 05:22:00 +00:00