Greg Landrum 4049814132 Support some cactvs extensions to SMARTS (#1704) ...

* add queries for the number of heteroatom neighbors

* support cactvs "z" extension
this includes support for range queries on z that could
be extended to other query types as well

* extend range query extension to other SMARTS primitives

* add the less-than and greater-than versions of the range queries

* updates and new tests

* update .cmake files

* support [#6] in SMILES

* document SMILES extensions (such as they are)

* Add support for cactvs's Z queries

* add support for ^4 and ^5

* get tests running
doc update

* book updates

* update .cmake files

2018-01-04 12:00:39 -05:00

..

Catalogs

Fix/urange check (#1506)

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

ChemicalFeatures

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

cmake/Modules

update static linkage too

2018-01-01 08:50:42 +01:00

DataManip

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

DataStructs

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

Demos

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

DistGeom

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

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

Addresses GitHub #1688 (#1694)

2017-12-30 07:39:17 +00:00

Geometry

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

GraphMol

Support some cactvs extensions to SMARTS (#1704)

2018-01-04 12:00:39 -05:00

JavaWrappers

dependency problems with swig

2017-11-25 09:35:48 +01:00

ML

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

Numerics

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

PgSQL/rdkit

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00

Query

clang-tidy output

2017-04-22 17:09:24 +02:00

RDBoost

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

RDGeneral

Adds ability to read and parse marvin smarts in mol blocks

2017-12-22 08:20:31 -05:00

SimDivPickers

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

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