rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

Fixes #88

2013-08-21 20:45:54 +02:00

ChemTransforms

do not include _static versions for test links. This breaks on windows

2013-03-22 05:18:35 +00:00

Depictor

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

Descriptors

Merge branch 'ptosco-MMFF'

2013-09-21 14:44:18 +02:00

DistGeomHelpers

increase default multiplier for ignoring vdw interactions in UFF

2013-09-21 15:42:55 +02:00

FileParsers

stop including _MolFileChiralFlag as a property

2013-09-21 15:41:30 +02:00

Fingerprints

githut 25 tests

2013-05-01 03:43:53 +00:00

ForceFieldHelpers

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

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

MolDrawing

more drawing updates

2013-03-22 04:01:54 +00:00

MolTransforms

remove exe property from source files

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

PartialCharges

fix github-20

2013-04-20 05:59:18 +00:00

ShapeHelpers

remove the bjam-based build system

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

SLNParse

use ADD_FLEX_BISON_DEPENDENCY only when both bison and flex are available.

2013-06-08 19:41:41 +02:00

SmilesParse

update flex output

2013-07-09 12:32:54 +02:00

Subgraphs

more work on sf.net issue 250

2012-09-13 04:40:28 +00:00

Substruct

comment out the new substruct atom-match caching code; it does not seem to actually make things faster

2013-04-27 03:04:12 +00:00

test_data

Fixes #72

2013-08-25 06:36:10 +02:00

testExecs

initial import

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

Wrap

initial python wrapper support (no tests yet)

2013-08-22 05:57:18 +02:00

AddHs.cpp

start using the alternate getProp form

2013-07-20 07:26:06 -04:00

Aromaticity.cpp

Fixes #72

2013-08-25 06:36:10 +02:00

Atom.cpp

Merge branch 'mmpa_update_14Aug2013'

2013-09-18 01:56:15 +02:00

Atom.h

initial python wrapper support (no tests yet)

2013-08-22 05:57:18 +02:00

atomic_data.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

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

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

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

start using the alternate getProp form

2013-07-20 07:26:06 -04:00

Canon.h

initial version of MolFragmentToSmiles

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

Chirality.cpp

Fixes #90

2013-08-23 12:58:41 +02:00

Chirality.h

update copyright statements

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

CMakeLists.txt

initial pass

2013-08-09 10:14:48 +02:00

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 sf.net issue 254

2012-09-23 10:13:46 +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

start using the alternate getProp form

2013-07-20 07:26:06 -04:00

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 #65

2013-07-09 14:54:32 +02:00

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

Fixes #45

2013-06-08 06:01:54 +02:00

molopstest.cpp

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

MolPickler.cpp

add data fields for heteroatom and secondary structure

2013-08-21 04:56:40 +02:00

MolPickler.h

add data fields for heteroatom and secondary structure

2013-08-21 04:56:40 +02:00

MonomerInfo.h

add data fields for heteroatom and secondary structure

2013-08-21 04:56:40 +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

fix and test GitHub issue 15

2013-03-28 12:51:05 +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

Fixes #60

2013-07-04 06:47:03 +02:00

QueryOps.h

Fixes #60

2013-07-04 06:47:03 +02:00

querytest.cpp

clean up some compiler warnings

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

RankAtoms.cpp

Fixes #45

2013-06-08 06:01:54 +02:00

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

fix and test Issue3549146

2012-07-26 14:34:35 +00:00

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

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

ROMol.h

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

RWMol.cpp

fix an ugly bit in RWMol::removeAtom

2013-07-15 17:14:37 +02:00

RWMol.h

add RWMol.clear()

2013-05-01 07:51:03 +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

rename AtomPeptideMonomerInfo->AtomPDBMonomerInfo;

2013-08-20 17:07:37 +02:00

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

Fixes #90

2013-08-23 12:58:41 +02:00

testPickler.cpp

rename AtomPeptideMonomerInfo->AtomPDBMonomerInfo;

2013-08-20 17:07:37 +02:00

UnitTestQueryMol.py

now all tests pass here as well

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