rdkit

Basement/FeatTrees

update copyright statements

2010-09-26 17:04:37 +00:00

ChemReactions

Expose raw MOL_SPTR_VECTORS to C++/Python for Reactions Reactants/

2015-04-23 15:40:25 -04:00

ChemTransforms

merge

2015-04-10 09:44:18 +02:00

Depictor

merge with master

2015-01-22 06:30:51 -05:00

Descriptors

update version of the Chi descriptors

2015-03-26 08:42:54 -04:00

DistGeomHelpers

Merge branch 'master' of github.com:rdkit/rdkit

2015-04-11 03:06:13 +02:00

FileParsers

- modified Code/GraphMol/FileParsers/MolWriters.h to avoid memory corruption

2015-06-21 01:32:03 +01:00

FilterCatalog

Fix Python3 encoding for FilterCatalog/Entry serialization

2015-07-14 22:56:50 -04:00

Fingerprints

Fixes #453

2015-03-14 10:13:28 +01:00

FMCS

Merge branch 'mol_hash_and_fmcs_Feb2015'

2015-04-18 06:13:09 +02:00

ForceFieldHelpers

- Made the single-threaded code in MMFF::MMFFOptimizeMoleculeConfs() as efficient

2015-07-05 22:12:45 +01:00

FragCatalog

Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

libs

initial import

2006-05-06 22:20:08 +00:00

MolAlign

add some tests for an observed multi-threading bug

2015-07-30 09:46:03 +02:00

MolCatalog

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolChemicalFeatures

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

MolDraw2D

MolDraw2D: Fix in highlighting atoms

2015-06-16 15:21:59 +02:00

MolDrawing

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolHash

get the MolHash code building on windows

2015-04-14 06:07:11 +02:00

MolTransforms

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

PartialCharges

use SP3 params as default for sulfur; add tests for #485 ;

2015-04-21 06:48:52 +02:00

ShapeHelpers

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

SLNParse

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 23:06:50 +01:00

SmilesParse

fix removal of negated H queries

2015-07-24 17:20:39 -04:00

Subgraphs

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

Substruct

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test_data

RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog

2015-07-14 10:31:31 -04:00

testExecs

initial import

2006-05-06 22:20:08 +00:00

Wrap

Fixes #545

2015-07-28 15:14:48 +02:00

AddHs.cpp

fix removal of negated H queries

2015-07-24 17:20:39 -04:00

Aromaticity.cpp

- fixed indentation

2015-07-16 20:10:21 +01:00

Atom.cpp

- fixed missed kekulization of aromatic carbocations such as cyclopropenyl

2015-07-17 01:00:34 +01:00

Atom.h

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

atomic_data.cpp

Fixes #510

2015-05-20 05:19:40 +02:00

atomic_data.h

get this building with MSVC++

2012-04-25 03:11:07 +00:00

AtomIterators.cpp

added const qualifiers to methods that are actually const

2015-04-13 22:47:00 +02:00

AtomIterators.h

added const qualifiers to methods that are actually const

2015-04-13 22:47:00 +02:00

Bond.cpp

convert ringInfo to a pointer

2015-03-22 16:46:36 +01:00

Bond.h

convert ringInfo to a pointer

2015-03-22 16:46:36 +01:00

BondIterators.cpp

added const qualifiers to methods that are actually const

2015-04-13 22:47:00 +02:00

BondIterators.h

added const qualifiers to methods that are actually const

2015-04-13 22:47:00 +02:00

bulktest.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

Canon.cpp

merge

2015-04-10 09:44:18 +02:00

Canon.h

Bugfix: consider doIsomericSmiles flag in canonicalizeFragment

2015-03-20 16:38:23 +01:00

Chirality.cpp

an optimization for when molecules have no stereochemistry indicated

2015-04-12 06:44:45 +02:00

Chirality.h

merge with master

2015-01-22 06:30:51 -05:00

CMakeLists.txt

RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog

2015-07-14 10:31:31 -04:00

Conformer.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

Conformer.h

add MolOps::renumberAtoms()

2013-10-27 14:19:28 +01:00

ConjugHybrid.cpp

stop messing up aromaticity and hybridization;

2013-11-30 08:07:09 +01:00

cptest.cpp

Fixes #384

2015-03-30 07:20:24 +02:00

details.h

add a forgotten file

2014-11-11 08:35:12 +01:00

FindRings.cpp

Fixes #526

2015-06-20 04:54:54 +02:00

GraphMol.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

GraphMol.h

update copyright statements

2010-09-26 17:04:37 +00:00

hanoitest.cpp

Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

itertest.cpp

Progress towards #181

2013-12-14 15:45:45 +01:00

Kekulize.cpp

- fixed missed kekulization of aromatic carbocations such as cyclopropenyl

2015-07-17 01:00:34 +01:00

Matrices.cpp

Allow client code to skip storing the 3D distance matrix as a saved property

2015-07-30 09:46:59 +02:00

memtest1.cpp

more property testing

2014-11-02 11:31:06 +01:00

MolDiscriminators.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolOps.cpp

Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

MolOps.h

Allow client code to skip storing the 3D distance matrix as a saved property

2015-07-30 09:46:59 +02:00

molopstest.cpp

add a couple more test cases that came up independently

2015-07-17 03:40:41 -04:00

MolPickler.cpp

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

MolPickler.h

changes suggested by Roger S:

2013-10-08 05:49:54 +02:00

MonomerInfo.h

PDB reader/writer fixes;

2013-10-25 05:02:09 +02:00

new_canon.cpp

new canon: tune special graph invariant

2015-06-15 15:43:02 +02:00

new_canon.h

New canonicalization: two small fixes

2015-04-21 13:24:53 +02:00

PeriodicTable.cpp

start to take a swing at the locale problem; this still needs testing on non-linux

2012-12-12 03:24:54 +00:00

PeriodicTable.h

remove some compiler warnings; patch from Roger S

2012-12-08 03:48:41 +00:00

QueryAtom.cpp

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

QueryAtom.h

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

QueryBond.cpp

introduce QueryBond::QueryMatch, as with QueryAtoms;

2014-05-07 05:29:25 +02:00

QueryBond.h

introduce QueryBond::QueryMatch, as with QueryAtoms;

2014-05-07 05:29:25 +02:00

QueryOps.cpp

RDKit learns how to query Atom/Bond properties

2015-02-27 08:28:17 -05:00

QueryOps.h

RDKit learns how to query Atom/Bond properties

2015-02-27 08:28:17 -05:00

querytest.cpp

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

RDKitBase.h

update copyright statements

2010-09-26 17:04:37 +00:00

RDKitQueries.h

update copyright statements

2010-09-26 17:04:37 +00:00

regress.txt

initial import

2006-05-06 22:20:08 +00:00

Renumber.cpp

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

RingInfo.cpp

remove more extraneous preconditions

2013-12-02 04:15:43 +01:00

RingInfo.h

update copyright statements

2010-09-26 17:04:37 +00:00

Rings.h

more changes connected to sf.net issue 249

2012-09-16 05:40:17 +00:00

ROMol.cpp

Fixes #384

2015-03-30 07:20:24 +02:00

ROMol.h

Fixes #384

2015-03-30 07:20:24 +02:00

RWMol.cpp

Fixes #384

2015-03-30 07:20:24 +02:00

RWMol.h

Fixes #384

2015-03-30 07:20:24 +02:00

SanitException.h

update copyright statements

2010-09-26 17:04:37 +00:00

sanitTest.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test1.cpp

Travis Tests could not find the mol file

2015-04-06 10:07:11 -04:00

test_list.py

get the new lapack-free version working on windows

2009-10-31 05:24:15 +00:00

testCanon.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

testChirality.cpp

Fix: ring stereo chemistry was swapped incorrectly

2015-02-11 18:21:15 +01:00

testPickler.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

UnitTestQueryMol.py

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00