Paolo Tosco 8d166f52cb Fixes #1162 (resMolSupplierTest failing with boost 1.62) (#1166) ...

* - fixed issue with weighted formal charges being stored as unsigned rather than as signed int
- the sum of formal charge and multiple bond indices is now used as last resort sort criterion to achieve stable sorting of degenerate resonance structures

* - added C++ and Python tests for GItHub #1166

2016-11-30 14:15:22 +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

Issue1071/yapf (#1078)

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

Geometry

Issue1071/yapf (#1078)

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

GraphMol

Fixes #1162 (resMolSupplierTest failing with boost 1.62) (#1166)

2016-11-30 14:15:22 +01:00

JavaWrappers

Fix Java Trajectory Test

2016-11-15 14:51:05 +00:00

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

add missing $RDKLIBS

2016-11-13 21:30:18 +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