Greg Landrum a8c8e9a8e1 Add canonicalization of stereo groups (enhanced stereo) (#6051) ...

* add function to canonicalize enhanced stereo representations

* use enhanced stereo in canonicalization

* Fixes #6045
enables the doc tests for EnumerateStereoisomers.py
Re-enables the BRICS tests

* some things work... tests need to be updated

* c++ and python tests pass

* update expected psql results

* run the canonicalization on SMILES generation;
c++ and python tests pass

* cartridge and java tests pass

* update doctests

2023-02-08 04:21:51 +01:00

..

csharp_wrapper

Expose additional functionality to SWIG wrappers (#5614)

2022-10-04 05:04:28 +02:00

gmwrapper

Add canonicalization of stereo groups (enhanced stereo) (#6051)

2023-02-08 04:21:51 +01:00

Abbreviations.i

Add support for abbreviations (#3406)

2020-09-28 17:09:46 -04:00

AddHs.i

add svn props

2011-07-01 04:43:39 +00:00

Atom_doc.i

add svn props

2011-07-01 04:43:39 +00:00

Atom.i

Sgroup (#3390)

2020-09-09 04:59:08 +02:00

AtomIterators.i

add svn props

2011-07-01 04:43:39 +00:00

AtomPairs.i

add svn props

2011-07-01 04:43:39 +00:00

AvalonLib.i

Unset executable flag

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

BitOps.i

expose FPS functions to java; add tests for that (#897)

2016-05-02 14:39:48 -04:00

Bond_doc.i

add svn props

2011-07-01 04:43:39 +00:00

Bond.i

fix build (#3936)

2021-03-16 04:55:14 +01:00

BondIterators_doc.i

add svn props

2011-07-01 04:43:39 +00:00

BondIterators.i

add svn props

2011-07-01 04:43:39 +00:00

build_docs.sh

add

2011-04-08 02:48:25 +00:00

Canon.i

add svn props

2011-07-01 04:43:39 +00:00

ChemReactions_doc.i

add svn props

2011-07-01 04:43:39 +00:00

ChemReactions.i

cdxml parser (#5273)

2022-09-28 05:49:27 +02:00

ChemTransforms.i

Add depiction coordinates to molzip (#5993)

2023-01-28 04:46:39 +01:00

CMakeLists.txt

Get the wrappers working with SWIG 4.0 (#5795)

2022-12-10 07:13:55 +01:00

Conformer_doc.i

add svn props

2011-07-01 04:43:39 +00:00

Conformer.i

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

Descriptors.i

remove USR references from SWIG wrappers

2013-10-08 05:48:40 +02:00

Dict.i

Dev/pickle properties (#1277)

2017-02-09 16:06:01 +01:00

DistGeom.i

Allow the sources of conformer generation failures to be retrieved (#5960)

2023-01-24 18:09:15 +01:00

DiversityPick.h

clang-tidy-7 pass (#2408)

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

DiversityPick.i

add support for a diversity picker to java wrapper

2011-10-08 12:59:40 +00:00

ErrorGenerator.i

add svn props

2011-07-01 04:43:39 +00:00

ExplicitBitVect_doc.i

add svn props

2011-07-01 04:43:39 +00:00

ExplicitBitVect.i

Get the wrappers working with SWIG 4.0 (#5795)

2022-12-10 07:13:55 +01:00

extend_std_vector.i

Get the wrappers working with SWIG 4.0 (#5795)

2022-12-10 07:13:55 +01:00

FilterCatalog_doc.i

Fix typo (#2862)

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

FilterCatalog.i

Get the wrappers working with SWIG 4.0 (#5795)

2022-12-10 07:13:55 +01:00

FilterCatalogParams_doc.i

Fix typo (#2862)

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

FilterCatalogs_doc.i

Updated docs

2015-09-10 11:34:41 -04:00

Fingerprints.i

Get the wrappers working with SWIG 4.0 (#5795)

2022-12-10 07:13:55 +01:00

FMCS.i

Added support for Python FMCS functors (#3023)

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

ForceField.i

patch a leak

2013-12-06 03:39:00 +01:00

GenericRDKitException.h

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Inchi.i

add svn props

2011-07-01 04:43:39 +00:00

make_templates.py

Remove a bunch of Python2-related warts (#2315)

2019-03-06 20:43:49 -05:00

MolBundle.i

Support enumerating some mol file features into MolBundles (#3257)

2020-07-11 12:54:23 +02:00

MolDraw2D.i

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

MolEnumerator.i

Add support for SRUs to MolEnumerator (#4563)

2021-09-28 16:37:39 +02:00

MolHash.i

Fixes #2677 (#2687)

2019-10-03 18:07:26 -04:00

MolOps.i

fix some leaks in the SWIG wrappers (#4916)

2022-01-19 21:22:53 +01:00

MolStandardize.i

Dev/GSOC2018_MolVS_Integration (#2002)

2018-09-28 11:24:25 +02:00

MolSupplier.i

Fix i-files for RDK_USE_BOOST_IOSTREAMS=OFF (#4933)

2022-01-23 07:06:36 +01:00

MolTransforms.i

add svn props

2011-07-01 04:43:39 +00:00

MolWriters.i

add svn props

2011-07-01 04:43:39 +00:00

MonomerInfo.i

first java wrappers of pdb stuff

2013-10-11 18:06:09 +02:00

MorganFingerprints.h

clang-tidy-7 pass (#2408)

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

MorganFingerprints.i

Cart fixes (#2462)

2019-05-27 14:29:09 +02:00

msvc_stdint.i

Fixes csharp build for 64 bit systems (#1098)

2016-10-14 15:40:05 +02:00

parse_doxy_html.py

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

PeriodicTable_doc.i

add svn props

2011-07-01 04:43:39 +00:00

PeriodicTable.i

add svn props

2011-07-01 04:43:39 +00:00

Point3D_doc.i

add svn props

2011-07-01 04:43:39 +00:00

point.i

add svn props

2011-07-01 04:43:39 +00:00

QueryAtom_doc.i

add svn props

2011-07-01 04:43:39 +00:00

QueryAtom.i

add svn props

2011-07-01 04:43:39 +00:00

QueryBond_doc.i

add svn props

2011-07-01 04:43:39 +00:00

QueryBond.i

add svn props

2011-07-01 04:43:39 +00:00

QueryOps.i

update the flex files; get the swig wrappers building on the mac

2012-10-08 12:08:24 +00:00

RDKFuncs_doc.i

Fix typo (#2862)

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

RDKitExceptions.i

Added getMessage method to exceptions (#3700)

2021-01-14 06:53:37 +01:00

RDProps.i

Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)

2016-05-29 17:04:21 +01:00

ReactionFingerprints.i

Fixes #1776 (#1780)

2018-03-20 10:10:40 -04:00

RGroupDecomposition.i

Refactor RGD moving function implementations from header to source files (#5958)

2023-01-20 15:01:45 +01:00

RingInfo_doc.i

add svn props

2011-07-01 04:43:39 +00:00

RingInfo.i

add svn props

2011-07-01 04:43:39 +00:00

Rings.i

add svn props

2011-07-01 04:43:39 +00:00

ROMol_doc.i

Fix typo [ci skip]

2019-10-17 17:45:50 +09:00

ROMol.i

- expose two useful functions from SubtructUtils to SWIG wrappers (getMostSubstitutedCoreMatch, sortMatchesByDegreeOfCoreSubstitution) (#5666)

2022-10-19 17:42:04 +02:00

RWMol_doc.i

add svn props

2011-07-01 04:43:39 +00:00

RWMol.i

Update obsolete SWIG definitions (#5658)

2022-10-18 15:09:29 +02:00

SanitException.i

Allow identification of chemistry problems (#2587)

2019-08-28 14:15:55 -07:00

ScaffoldNetwork.i

Add ScaffoldNetwork to csharp (#3289)

2020-07-13 14:48:34 +02:00

SDMolSupplier_doc.i

add svn props

2011-07-01 04:43:39 +00:00

SmartsWrite.i

add svn props

2011-07-01 04:43:39 +00:00

SmilesMolSupplier_doc.i

Fix typo (#2862)

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

SmilesParse.i

add support for replacements in smiles and smarts.

2011-07-07 05:45:31 +00:00

SmilesWrite.i

add svn props

2011-07-01 04:43:39 +00:00

SmilesWriter_doc.i

add svn props

2011-07-01 04:43:39 +00:00

std_tuple.i

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

StereoGroup.i

Enhanced stereo read/write support in SDF files. (#2022)

2018-09-26 15:44:23 +02:00

Streams.i

Fix i-files for RDK_USE_BOOST_IOSTREAMS=OFF (#4933)

2022-01-23 07:06:36 +01:00

Subgraphs.i

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

SubstanceGroup.i

Sgroup (#3390)

2020-09-09 04:59:08 +02:00

SubstructLibrary.i

Get the wrappers working with SWIG 4.0 (#5795)

2022-12-10 07:13:55 +01:00

TautomerQuery.i

Tautomer search (#3205)

2020-06-24 17:27:40 +02:00

TDTMolSupplier_doc.i

add svn props

2011-07-01 04:43:39 +00:00

TDTWriter_doc.i

add svn props

2011-07-01 04:43:39 +00:00

Trajectory.i

Java wrappers for Trajectory/Snapshot objects (#977)

2016-07-20 22:51:01 -04:00

Transform2D_doc.i

Fix typo (#2862)

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

Transform3D_doc.i

add svn props

2011-07-01 04:43:39 +00:00

transforms.i

Expose additional functionality to SWIG wrappers (#5614)

2022-10-04 05:04:28 +02:00

types.i

add svn props

2011-07-01 04:43:39 +00:00