Paolo Tosco 72066affe9 - Optimization of UFF and MMFF forcefields (#1218) ...

* - optimization to UFF and MMFF forcefields

* - further optimizations (memset, factoring unnecessary in-loop
  initialization out of the loop, replacing if clause with pre-increment)

* - fixed a couple of stylistic glitches

* - the torsionSmarts parameter in addTorsions() is now a const std::string&

* - implemented the DefaultTorsionBondSmarts singleton using boost::call_once()

2017-01-04 08:33:34 +01:00

..

Catalogs

clear up a bunch of windows warnings (#1086)

2016-10-04 06:46:07 -04:00

ChemicalFeatures

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

cmake/Modules

Script PythonFormat uses yapf to check the formatting of Python files

2016-10-29 17:13:13 -04:00

DataManip

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

DataStructs

Fixes #1118 (#1119)

2016-10-24 11:15:25 -04:00

Demos

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

DistGeom

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

doxygen

update doxygen files and add new logo without text

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

Features

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

ForceField

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

Geometry

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

GraphMol

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

JavaWrappers

add support the new sequence readers to wrappers (#1181) (#1221)

2016-12-21 04:42:17 +01:00

ML

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

Numerics

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

PgSQL/rdkit

fix compatibility with PostgreSQL 9.2 (#1189)

2016-12-05 14:31:42 +01:00

Query

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

RDBoost

Made DistGeomHelpers test robust against small 3D coordinate variations (#961)

2016-06-28 20:11:31 +02:00

RDGeneral

Fixes #1177

2016-11-21 21:09:20 +01:00

SimDivPickers

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

CMakeLists.txt

- added support for building the rdkit PostgreSQL cartridge within CMake

2016-02-21 22:00:10 +00:00

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