rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

all tests passing

2012-04-21 05:37:34 +00:00

ChemTransforms

tests passing except reactions

2012-04-21 04:40:55 +00:00

Depictor

get "make clean" working a bit better

2012-03-06 04:36:59 +00:00

Descriptors

tests passing except reactions

2012-04-21 04:40:55 +00:00

DistGeomHelpers

another update

2012-02-25 16:27:54 +00:00

FileParsers

fix and test issue 3524949

2012-05-09 03:19:30 +00:00

Fingerprints

fix a typo

2012-04-06 05:42:53 +00:00

ForceFieldHelpers

clean up some compiler warnings

2011-12-31 15:58:57 +00:00

FragCatalog

optimization work

2012-04-15 06:19:22 +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

add (optional) ids to ChemicalFeatures; contributed by JP Ebejer

2012-04-21 03:41:53 +00:00

MolTransforms

remove exe property from source files

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

PartialCharges

at this point I think all descriptors and fingerprints work

2012-02-25 07:14:29 +00:00

ShapeHelpers

remove the bjam-based build system

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

SLNParse

tests passing except reactions

2012-04-21 04:40:55 +00:00

SmilesParse

all tests passing

2012-04-21 05:37:34 +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

fix and test Issue 3480481

2012-02-18 05:34:34 +00:00

testExecs

initial import

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

Wrap

fix and test issue 3524949

2012-05-09 03:19:30 +00:00

AddHs.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

Aromaticity.cpp

optimization work

2012-04-15 06:19:22 +00:00

Atom.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

Atom.h

tests passing except reactions

2012-04-21 04:40:55 +00:00

atomic_data.cpp

get this building with MSVC++

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

atomic_data.h

get this building with MSVC++

2012-04-25 03:11:07 +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

optimization work

2012-04-15 06:19:22 +00:00

Canon.h

cleanup

2012-04-25 02:45:52 +00:00

Chirality.cpp

a quick optimization of the stereochemistry code

2012-03-27 10:27:18 +00:00

Chirality.h

update copyright statements

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

CMakeLists.txt

initial pass here; note that this is really note done and that some files are temporary

2012-02-25 03:54:19 +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

fix and test issue 3487473

2012-02-14 17:58:04 +00:00

cptest.cpp

another checkpoint; this seems to be working for the lipinksi and crippen descriptors

2012-02-25 05:38:09 +00:00

FindRings.cpp

fix and test issue 3514824

2012-04-10 04:14:52 +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

optimization work

2012-04-15 06:19:22 +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

further refinements

2012-02-26 08:47:14 +00:00

MolOps.h

doc updates

2012-02-26 18:53:19 +00:00

molopstest.cpp

a quick optimization of the stereochemistry code

2012-03-27 10:27:18 +00:00

MolPickler.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

MolPickler.h

update copyright statements

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

PeriodicTable.cpp

get this building with MSVC++

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

PeriodicTable.h

not working yet

2012-04-19 06:15:40 +00:00

QueryAtom.cpp

remove exe property from source files

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

QueryAtom.h

cleanup

2012-03-22 04:17:47 +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

tests passing except reactions

2012-04-21 04:40:55 +00:00

QueryOps.h

tests passing except reactions

2012-04-21 04:40:55 +00:00

querytest.cpp

clean up some compiler warnings

2011-12-31 15:58:57 +00:00

RankAtoms.cpp

tests passing except reactions

2012-04-21 04:40:55 +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

docstring cleanup

2012-01-07 15:10:42 +00:00

ROMol.cpp

another checkpoint; this seems to be working for the lipinksi and crippen descriptors

2012-02-25 05:38:09 +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

docstring cleanup

2012-01-07 15:10:42 +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 for issue 3453172

2011-12-30 07:13:33 +00:00

testPickler.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

UnitTestQueryMol.py

now all tests pass here as well

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