Greg Landrum 0570d3e44f detect bad double bond stereo in conformer generation (#5967) ...

* fix two problems leading to bad double bond geometries from the conformer generator

* test for violations of double bond stereo in confgen

* some cleanup

* define constants

* better description of the test

* changes in response to review
 - improved docs
 - split linearity check from stereo check
 - always do linearity checks
also: track double-bond stereo failures

2023-01-25 15:51:59 +01:00

..

test_data

DistanceGeometry: add flag to enforce trans amides (#3794)

2021-03-01 13:26:28 +01:00

Wrap

Create getExperimentalTorsions() function (#5969)

2023-01-25 12:15:04 +01:00

BoundsMatrixBuilder.cpp

Fix a problem when generating conformers for molecules with larger heteroatoms in conjugated 5-rings (#5586)

2022-10-03 10:26:33 +02:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

catch_tests.cpp

detect bad double bond stereo in conformer generation (#5967)

2023-01-25 15:51:59 +01:00

CMakeLists.txt

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

Embedder.cpp

detect bad double bond stereo in conformer generation (#5967)

2023-01-25 15:51:59 +01:00

Embedder.h

detect bad double bond stereo in conformer generation (#5967)

2023-01-25 15:51:59 +01:00

EmbedderUtils.cpp

Add custom distance bounds parameter for ETKDG conformer generation (#4516)

2021-09-16 12:32:10 +02:00

testDgeomHelpers.cpp

Allow the sources of conformer generation failures to be retrieved (#5960)

2023-01-24 18:09:15 +01:00