rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

fix and test issue 3434271

2011-11-07 05:08:35 +00:00

ChemTransforms

initial pass at requiring core-dummy matches in replaceCore; remove an extra header import from MolOps.cpp

2011-03-28 06:13:48 +00:00

Depictor

remove exe property from source files

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

Descriptors

fix and test issue 3433771

2011-11-05 05:51:27 +00:00

DistGeomHelpers

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

FileParsers

lots of cleanup and refactoring

2011-11-19 14:15:31 +00:00

Fingerprints

fix issue 3415636

2011-09-30 05:53:00 +00:00

ForceFieldHelpers

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

FragCatalog

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

libs

initial import

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

MolAlign

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

MolCatalog

remove exe property from source files

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

MolChemicalFeatures

improvements to the SMARTS parser (from Roger Sayle)

2011-10-28 04:10:26 +00:00

MolTransforms

remove exe property from source files

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

PartialCharges

move the _VSA descriptors into C++

2011-03-21 05:02:12 +00:00

ShapeHelpers

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

SLNParse

initial support for clang

2011-05-25 19:40:31 +00:00

SmilesParse

further work on the SMARTS parser: support [13] as a free-standing query and update the reaction code so that the resulting queries work correctly in reactions

2011-10-29 05:51:05 +00:00

Subgraphs

make sure all confs get copied

2011-03-30 05:43:55 +00:00

Substruct

remove exe property from source files

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

test_data

further ring-finding algorithmic changes to fix issue 3185548

2011-02-19 04:35:53 +00:00

testExecs

initial import

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

Wrap

get the SDWriter working using ostreams; get ForwardSDMolSupplier working with filenames

2011-11-20 05:32:43 +00:00

AddHs.cpp

update the way query Hs are merged

2011-09-28 05:24:38 +00:00

Aromaticity.cpp

update copyright statements

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

Atom.cpp

update copyright statements

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

Atom.h

update copyright statements

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

atomic_data.cpp

typo

2011-04-18 11:27:41 +00:00

atomic_data.h

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

AtomIterators.cpp

update copyright statements

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

AtomIterators.h

update copyright statements

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

Bond.cpp

update copyright statements

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

Bond.h

update copyright statements

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

BondIterators.cpp

update copyright statements

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

BondIterators.h

update copyright statements

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

bulktest.cpp

update copyright statements

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

Canon.cpp

fix and test issue3228150;

2011-03-26 06:51:50 +00:00

Canon.h

initial fix and tests for issue 3154208

2011-01-10 07:11:44 +00:00

Chirality.cpp

partial solution to the chiral phosphorus problem

2011-07-28 05:22:55 +00:00

Chirality.h

update copyright statements

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

CMakeLists.txt

initial support for clang

2011-05-25 19:40:31 +00:00

Conformer.cpp

update copyright statements

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

Conformer.h

update copyright statements

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

ConjugHybrid.cpp

remove exe property from source files

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

cptest.cpp

remove exe property from source files

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

FindRings.cpp

further ring-finding algorithmic changes to fix issue 3185548

2011-02-19 04:35:53 +00:00

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

itertest.cpp

remove exe property from source files

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

Kekulize.cpp

fix and test sf.net issue 3349243

2011-07-02 04:25:59 +00:00

Matrices.cpp

remove exe property from source files

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

MolDiscriminators.cpp

remove exe property from source files

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

MolOps.cpp

initial pass at requiring core-dummy matches in replaceCore; remove an extra header import from MolOps.cpp

2011-03-28 06:13:48 +00:00

MolOps.h

make some types more explicit in MolOps.h (easier SWIG wrapping)

2011-02-24 08:00:39 +00:00

molopstest.cpp

tests for the already fixed issue 3415206

2011-09-29 03:59:31 +00:00

MolPickler.cpp

modifications to the pickle binary format to make serialized molecules smaller

2011-03-29 04:35:43 +00:00

MolPickler.h

update copyright statements

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

PeriodicTable.cpp

remove exe property from source files

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

PeriodicTable.h

do isotope work relative to the most common isotope

2011-07-01 04:34:14 +00:00

QueryAtom.cpp

remove exe property from source files

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

QueryAtom.h

update copyright statements

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

QueryBond.cpp

remove exe property from source files

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

QueryBond.h

update copyright statements

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

QueryOps.cpp

remove exe property from source files

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

QueryOps.h

update copyright statements

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

querytest.cpp

remove exe property from source files

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

RankAtoms.cpp

initial support for clang

2011-05-25 19:40:31 +00:00

RankAtoms.h

checkin some fragment and fingerprint changes. these are not yet well tested

2011-01-14 06:24:03 +00:00

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

RingInfo.cpp

update copyright statements

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

RingInfo.h

update copyright statements

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

Rings.h

update copyright statements

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

ROMol.cpp

remove exe property from source files

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

ROMol.h

update copyright statements

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

RWMol.cpp

remove exe property from source files

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

RWMol.h

update copyright statements

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

SanitException.h

update copyright statements

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

sanitTest.cpp

remove exe property from source files

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

test1.cpp

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

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 and test issue3228150;

2011-03-26 06:51:50 +00:00

testPickler.cpp

fix and test sf.net issue 3202580

2011-03-08 05:00:01 +00:00

UnitTestQueryMol.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00