rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

more canonicalization improvements

2012-06-11 03:21:30 +00:00

ChemTransforms

fix and test issue 3537675

2012-07-02 03:07:02 +00:00

Depictor

fix some depictor cases; make testing a bit smarter

2012-07-02 09:47:45 +00:00

Descriptors

fix an oversight: add getHashedMorganFingerprint

2012-07-02 07:03:55 +00:00

DistGeomHelpers

another update

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

FileParsers

allow molblock generation to work even if rings have not be found

2012-05-24 15:02:31 +00:00

Fingerprints

fix an oversight: add getHashedMorganFingerprint

2012-07-02 07:03:55 +00:00

ForceFieldHelpers

clean up some compiler warnings

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

FragCatalog

turn off debug printing

2012-07-02 04:01:27 +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

fix issue 3528136

2012-05-20 08:54:08 +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

at this point all tests pass

2012-06-29 03:40:28 +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

this version passes the ZINC natural-products torture test

2012-06-28 06:45:42 +00:00

testExecs

initial import

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

Wrap

turn the big-molecule test back on

2012-06-30 04:50:09 +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

at this point all tests pass

2012-06-29 03:40:28 +00:00

Canon.h

initial version of MolFragmentToSmiles

2012-05-19 03:50:31 +00:00

Chirality.cpp

fix and test issue 3524984

2012-05-09 04:20:24 +00:00

Chirality.h

update copyright statements

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

CMakeLists.txt

another step forward

2012-06-13 05:20:39 +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

fix and test issue 3525076

2012-05-10 05:35:20 +00:00

Matrices.cpp

initial version of MolFragmentToSmiles

2012-05-19 03:50:31 +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

initial version of MolFragmentToSmiles

2012-05-19 03:50:31 +00:00

molopstest.cpp

add a test for issue 3526831 (already fixed)

2012-07-02 03:16:15 +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

more canonicalization improvements

2012-06-11 03:21:30 +00:00

RankAtoms.h

more canonicalization improvements

2012-06-11 03:21:30 +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

make the "not initialized" error message moderately more informative

2012-05-24 05:56:08 +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

more canonicalization improvements

2012-06-11 03:21:30 +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