Manan Goel b7912afd56 Kekulization error create scaffold network (#3195) ...

* Fixes #3153
Added logic to handle cases where there is C+ aromatic atom by adding an explicit hydrogen to it

* Improved tests by adding checks if the scaffold network is created correctly

* Replaced implemented linear search by pre-implemented STL find function

2020-06-09 16:07:33 +02:00

..

Catalogs

Fix typo (#2862)

2019-12-31 06:43:27 +01:00

ChemicalFeatures

Cleanups and additional tests to improve test coverage (#2852)

2020-01-09 16:07:55 -05:00

cmake

fix a small inconsistency in the name of the inchi package (#3182)

2020-06-09 16:06:04 +02:00

DataManip

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

DataStructs

Override what() in exceptions (Addresses #2920) (#2928)

2020-02-05 08:20:17 +01:00

Demos

Override what() in exceptions (Addresses #2920) (#2928)

2020-02-05 08:20:17 +01:00

DistGeom

Improve Conformational Sampling of Small and Large Ring Molecules (#2999)

2020-03-23 14:57:46 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

Cleanups and additional tests to improve test coverage (#2852)

2020-01-09 16:07:55 -05:00

ForceField

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Geometry

2ddrawenhancements2931 (#2979)

2020-03-10 17:33:59 +01:00

GraphMol

Kekulization error create scaffold network (#3195)

2020-06-09 16:07:33 +02:00

JavaWrappers

Improve Conformational Sampling of Small and Large Ring Molecules (#2999)

2020-03-23 14:57:46 +01:00

MinimalLib

add add_hs() and remove_hs() to JS wrappers (#2986)

2020-03-05 15:27:48 +01:00

ML

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Numerics

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

PgSQL/rdkit

Commit of 2D draw annotation. (#3010)

2020-03-20 13:54:45 +01:00

Query

Cleanups and additional tests to improve test coverage (#2852)

2020-01-09 16:07:55 -05:00

RDBoost

Added support for Python FMCS functors (#3023)

2020-03-23 11:20:57 +01:00

RDGeneral

Tweaks and refinements to new drawing code. (#3034)

2020-03-26 10:40:06 +01:00

RDStreams

Get zlib-free linking working on windows (#2729)

2019-10-24 13:36:24 +02:00

SimDivPickers

Removed dllexport from a function that lives in the anonymous namespace (#3027)

2020-03-23 15:07:51 +01:00

CMakeLists.txt

Add minimal JavaScript wrapper (#2444)

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

notes.txt

Unset executable flag

2019-10-10 20:18:43 +09:00