Greg Landrum 491fef231a DistanceGeometry: add flag to enforce trans amides (#3794) ...

* backup

* bug fix: ensure getTotalNumHs() alwasy considers neighbors

* make trans amides the default
ensure it works
cleanup expected tests

* note results-changing fix

* fix docs and run some clang-format

* cleanup in response to review

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

..

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

Vdv radii from blue obelisk (#2154)

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

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

Vdv radii from blue obelisk (#2154)

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

simple_torsion.etkdg.mol

Vdv radii from blue obelisk (#2154)

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

simple_torsion.kdg.mol

Vdv radii from blue obelisk (#2154)

2019-05-29 09:23:27 +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

Improve Conformational Sampling of Small and Large Ring Molecules (#2999)

2020-03-23 14:57:46 +01:00

simple_torsion.macrocycle.etkdgv3.mol

Improve Conformational Sampling of Small and Large Ring Molecules (#2999)

2020-03-23 14:57:46 +01:00

simple_torsion.smallring.etkdgv3.mol

Improve Conformational Sampling of Small and Large Ring Molecules (#2999)

2020-03-23 14:57:46 +01:00

torsion.etkdg.v2.mol

Vdv radii from blue obelisk (#2154)

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