Maciej Wójcikowski dac6504905 [MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629) ...

* Add parameter to skip proximity bonding during PDB reading

* Test proximityBonding flag

* Remove multivalent Hs and bonds to metals in PDB

* Add tests for multivalent Hs and metal unbinding

* Remove covalent bonds to waters

* Test unbinding of HOHs

* Refactor funxtions

* Rename flag for cosistency

* Include flavor in double bond perception

* Add metalorganic test (APW ligand)

* Validate input foe IsBlacklistedPair and minor changes.

2017-11-14 03:49:50 +01:00

..

Catalogs

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

ChemicalFeatures

Issue1071/yapf (#1078)

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

cmake/Modules

Update CPack to create .deb files correctly (#1580)

2017-11-12 12:53:54 +01:00

DataManip

Issue1071/yapf (#1078)

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

DataStructs

fixes #1447 (#1529)

2017-08-23 17:25:04 -04:00

Demos

Issue1071/yapf (#1078)

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

DistGeom

Fix/urange check (#1506)

2017-09-11 21:17:33 +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

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

Geometry

Issue1071/yapf (#1078)

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

GraphMol

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-14 03:49:50 +01:00

JavaWrappers

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-14 03:49:50 +01:00

ML

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

Numerics

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

PgSQL/rdkit

handle the heavy-atom degree queries differently (#1560)

2017-09-12 16:10:15 -04:00

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

Fixes double free for Dict::update (#1571)

2017-09-16 04:44:50 +02:00

SimDivPickers

[WIP] add threshold argument to maxmin picker (#1587)

2017-09-26 12:49:33 -04:00

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