nmaeder 168b111fe3 Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729) ...

* make sure 13 bounds constraints are added to angles that are part of an impropper torsion

* make sure angles are constrained with higher force constant to prevent rings from folding

* adapt tests to new behavior

* move comment to correct place

* add min bounds test

* make sure we are not terribly outside of the bounds matrix

2024-08-21 16:06:29 +02:00

..

atropisomers.sdf

Support atropisomers in the conformer generator (#7098)

2024-02-06 15:48:25 +01:00

chirality_failure_test.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

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

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -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

Vdv radii from blue obelisk (#2154)

2019-05-29 09:23:27 +02:00

simple_torsion.etdg.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

simple_torsion.etkdg.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

simple_torsion.kdg.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

simple_torsion.macrocycle1.etkdg.mol

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

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

simple_torsion.macrocycle.etkdg.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

simple_torsion.macrocycle.etkdgv3.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

simple_torsion.smallring.etkdgv3.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

torsion.etkdg.v2.mol

Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)

2024-08-21 16:06:29 +02:00