sriniker 6106136821 Improved regression test for ETKDG version 2 (#1640) ...

* version 2 of ETKDG

* setting default and changing to unsigned int

* ETversion 2 only via EmbedParams available

* Some refactoring so that the DG functions that take the parameter object are the primaries.
This should allow new parameters to be added without having to modify the API

* test and wrapper changes to go along with that

* update cookbook to use etkdg

* regression test for ETKDG version 2 improved

2017-11-02 10:23:55 -05:00

..

cis_trans_cases.csv

initial import

2006-05-06 22:20:08 +00:00

combi_coords.sdf

initial import

2006-05-06 22:20:08 +00:00

constrain1.sdf

first pass at constrained conformation generation

2008-07-15 05:31:45 +00:00

embedDistOpti.sdf

initial import

2006-05-06 22:20:08 +00:00

initCoords.random.sdf

Dev/cleanup bad confs (#973)

2016-07-25 14:26:19 -04:00

initCoords.sdf

fix and test sf.net issue 3019283

2010-06-22 05:08:00 +00:00

Issue3238580.1.mol

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

Issue3238580.2.mol

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

Issue3238580.3.mol

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

Issue3483968.mol

fix and test issue 3483968

2012-02-05 07:27:40 +00:00

simple_torsion.dg.mol

Support ETKDG from within the SWIG wrappers (#1010)

2016-08-08 11:08:55 +02:00

simple_torsion.etdg.mol

Support ETKDG from within the SWIG wrappers (#1010)

2016-08-08 11:08:55 +02:00

simple_torsion.etkdg.mol

Support ETKDG from within the SWIG wrappers (#1010)

2016-08-08 11:08:55 +02:00

simple_torsion.kdg.mol

Support ETKDG from within the SWIG wrappers (#1010)

2016-08-08 11:08:55 +02:00

torsion.etkdg.v2.mol

Improved regression test for ETKDG version 2 (#1640)

2017-11-02 10:23:55 -05:00