Brian Kelley a02f2b0bb1 Fix/sanitizerxn merge hs (#1367) ...

* Fixes exceptions to use correct functionName

* Deprecates ChemDrawAdjustParams name sciquest integration/eln searching
 doesn’t map to this behavior.  renamed  MatchOnlyAtRgroupAdjustParams

* Python wrapper for deprecated API

* fixHs now is more intelligent about merging hs.

The only cases where hs can’t be merged is if they are mapped
to a non hydrogen in the product.

* Updates deprecated ChemDrawAdjustParams

2017-03-20 14:30:36 +00:00

..

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

add "RDKit" to the beginning of all library names (#1349)

2017-03-20 09:33:13 -04:00

DataManip

Issue1071/yapf (#1078)

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

DataStructs

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

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

Fix/sanitizerxn merge hs (#1367)

2017-03-20 14:30:36 +00:00

JavaWrappers

Fixes #664 (#1364)

2017-03-16 12:25:53 -04:00

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

Resolve #1323 (#1327)

2017-02-22 07:23:47 -05:00

RDGeneral

Fix/rogers fixes (#1293)

2017-02-27 16:28:12 +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