Ric 06f79666c1 Use the same criteria to flip chiral atoms in SMILES parsing/writing (Fixes #1028) (#2600) ...

* symmetrize SMILES read/write chirality flipping

* fix bad escape

* fix test ???

* add a test

* add mol in #1028

* fix sequence test: consider imp. valence in chiral flip decision

* restore Code/GraphMol/Wrap/rough_test.py

2019-08-15 07:47:27 +02:00

..

Catalogs

Code cleanups from PVS/Studio (#2531)

2019-07-13 07:25:37 +02:00

ChemicalFeatures

Fixes #2516 (#2519)

2019-06-28 09:57:00 -04:00

cmake

cleanup to make static builds work

2019-03-31 08:22:25 +02:00

DataManip

Fixes #2516 (#2519)

2019-06-28 09:57:00 -04:00

DataStructs

Code cleanups from PVS/Studio (#2531)

2019-07-13 07:25:37 +02:00

Demos

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

DistGeom

Fixes #2516 (#2519)

2019-06-28 09:57:00 -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

Code cleanups from PVS/Studio (#2531)

2019-07-13 07:25:37 +02:00

Geometry

Allow Point2D to be constructed from Point3D (#2572)

2019-07-30 06:42:44 -04:00

GraphMol

Use the same criteria to flip chiral atoms in SMILES parsing/writing (Fixes #1028) (#2600)

2019-08-15 07:47:27 +02:00

JavaWrappers

Integrate Unique Ring Families from RingDecomposerLib (#2558)

2019-07-30 06:41:55 -04:00

MinimalLib

Add minimal JavaScript wrapper (#2444)

2019-06-06 08:45:21 +02:00

ML

Fixes #2516 (#2519)

2019-06-28 09:57:00 -04:00

Numerics

Enable SimilarityMaps in C++ (#2562)

2019-07-28 08:59:06 -04:00

PgSQL/rdkit

Integrate Unique Ring Families from RingDecomposerLib (#2558)

2019-07-30 06:41:55 -04:00

Query

Code cleanups from PVS/Studio (#2531)

2019-07-13 07:25:37 +02:00

RDBoost

Python wrap enhanced stereo setters (#2509)

2019-07-03 10:24:26 +02:00

RDGeneral

Integrate Unique Ring Families from RingDecomposerLib (#2558)

2019-07-30 06:41:55 -04:00

RDStreams

Fixes #2516 (#2519)

2019-06-28 09:57:00 -04:00

SimDivPickers

Fixes #2516 (#2519)

2019-06-28 09:57:00 -04:00

CMakeLists.txt

Add minimal JavaScript wrapper (#2444)

2019-06-06 08:45:21 +02:00

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