Paolo Tosco 82ea43a919 - fixes #3781 (#3975) ...

- fixes energies and gradients for dihedral and angle constraints in both MMFF and UFF
- adds butane scan tests for MMFF and UFF
- reduce huge angle/dihedral restraint force constants that cause the minimizer to struggle in tests

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>

2021-03-26 12:53:33 +01:00

..

Catalogs

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

ChemicalFeatures

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

cmake

use https for Avalon and Inchi downloads (#3915)

2021-03-11 21:00:22 +01:00

DataManip

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

DataStructs

Add bit information to generalized FP generator (#3858)

2021-03-06 04:25:51 +01:00

Demos

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

DistGeom

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

Cleanups and additional tests to improve test coverage (#2852)

2020-01-09 16:07:55 -05:00

ForceField

- fixes #3781 (#3975)

2021-03-26 12:53:33 +01:00

Fuzz

Update fuzzer dict (#3162)

2020-05-13 06:52:36 +02:00

Geometry

remove an MSVC++ warning caused by #3849 (#3927)

2021-03-15 15:58:04 +01:00

GraphMol

Add return codes and make RGroupDecomp less verbose (#3971)

2021-03-26 08:29:54 +01:00

JavaWrappers

fix build (#3936)

2021-03-16 04:55:14 +01:00

MinimalLib

Adds isotopeLabels and dummyIsotopeLabels MolDrawOptions (#3825)

2021-02-24 21:20:01 +01:00

ML

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

Numerics

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

PgSQL/rdkit

Fix a number of cartridge stability problems (#3720)

2021-01-14 06:50:51 +01:00

Query

Address #2753 (#3750)

2021-02-15 14:29:04 +01:00

RDBoost

- switched to using std::vector<unsigned int> for isotopichs property (#3878)

2021-03-05 16:37:43 +01:00

RDGeneral

Fixes #3938 (#3954)

2021-03-22 13:14:10 -04:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

SimDivPickers

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

CMakeLists.txt

Add Fuzzing, fixes #2857 (#3128)

2020-05-08 17:16:43 +02:00

notes.txt

Unset executable flag

2019-10-10 20:18:43 +09:00