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ec74cd3761e31e82c6f808ebbaec1570064d48de
rdkit/Code
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Paolo Tosco ec74cd3761 Added OptimizeMoleculeConfs with pre-generated force-field (#2401) 
* - added two convenience functions to allow miniming all molecule confs with a pre-generated force-field (e.g., to use constraints)
- removed a lot of code duplication between Code/GraphMol/ForceFieldHelpers/MMFF/MMFF.h Code/GraphMol/ForceFieldHelpers/UFF/UFF.h
- homogenized the nonBondedThreshold to 100.0 across all MMFF functions

* - avoided code duplication
- added tests
- added PRECONDITION clauses
2019-05-19 15:34:06 +02:00
..
Catalogs
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
ChemicalFeatures
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
cmake
cleanup to make static builds work
2019-03-31 08:22:25 +02:00
DataManip
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
DataStructs
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Demos
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
DistGeom
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
ForceField
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Geometry
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
GraphMol
Added OptimizeMoleculeConfs with pre-generated force-field (#2401)
2019-05-19 15:34:06 +02:00
JavaWrappers
make this work when iostreams is being used
2019-05-09 08:12:19 +02:00
ML
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Numerics
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
PgSQL/rdkit
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Query
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
RDBoost
Allow C RNG to be initialized from Python (#2376)
2019-03-30 08:43:41 -04:00
RDGeneral
- fixes annoying warnings on MSVC (#2454)
2019-05-19 11:51:20 +02:00
RDStreams
make this work when iostreams is being used
2019-05-09 08:12:19 +02:00
SimDivPickers
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
CMakeLists.txt
Adds gzstream stream, exposes to swig (#2314)
2019-03-18 05:32:42 +01:00
notes.txt
initial import
2006-05-06 22:20:08 +00:00
test_list.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00