rdkit

this is a mass of cleanup stuff; mostly line endings

2008-07-07 13:21:24 +00:00

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

ChemTransforms

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

Depictor

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

Descriptors

rename argument to "fromAtoms"

2009-03-20 05:59:16 +00:00

DistGeomHelpers

fix a broken test

2009-04-21 03:44:44 +00:00

FileParsers

add the ForwardSDMolSupplier to allow use of gzipped sd files;

2009-05-14 18:07:57 +00:00

Fingerprints

some optimization work

2009-05-10 04:10:29 +00:00

ForceFieldHelpers

further robustification in the face of bad parameters

2009-04-13 15:10:47 +00:00

FragCatalog

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

libs

initial import

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

MolAlign

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

MolCatalog

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

MolChemicalFeatures

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

MolTransforms

revs979 and 980 should not have been on the trunk. They belong on the easy_install branch.

2009-02-04 20:39:35 +00:00

PartialCharges

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

ShapeHelpers

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

SLNParse

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

SmilesParse

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

Subgraphs

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

Substruct

cleanup

2009-04-20 08:14:52 +00:00

test_data

fix and test sf.net issue 2787221

2009-05-05 12:54:41 +00:00

testExecs

initial import

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

Wrap

docstring fix

2009-04-16 03:19:49 +00:00

AddHs.cpp

fix and test bug 2762917

2009-04-15 04:39:10 +00:00

Aromaticity.cpp

fix and test sf.net issue 2787221

2009-05-05 12:54:41 +00:00

Atom.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

Atom.h

Check in a bunch of changes to fix radical handling.

2008-09-23 06:02:02 +00:00

atomic_data.cpp

since there's not really a right answer about default valence for transition metals, we might as well be consistent

2009-03-30 07:15:46 +00:00

atomic_data.h

Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences

2008-04-17 05:09:02 +00:00

AtomIterators.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

AtomIterators.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

AtomProps.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

Bond.cpp

Support editable molecules in Python.

2007-07-31 05:30:11 +00:00

Bond.h

Major thing here: fix and test Issue 1748846 (https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1748846&group_id=160139 )

2007-07-06 17:31:58 +00:00

BondIterators.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

BondIterators.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

BondProps.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

bulktest.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

Canon.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

Canon.h

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

Chirality.cpp

resolves issue 2705543

2009-03-28 06:43:04 +00:00

Chirality.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

Conformer.cpp

implement and test feature request 1906758 :

2008-03-04 07:06:26 +00:00

Conformer.h

implement and test feature request 1906758 :

2008-03-04 07:06:26 +00:00

ConjugHybrid.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

cptest.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

FindRings.cpp

some optimization work

2009-05-10 04:10:29 +00:00

GraphMol.cpp

initial import

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

GraphMol.h

initial import

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

itertest.cpp

remove a bunch of compiler warnings

2008-05-26 20:05:57 +00:00

Jamfile

add some minimal targets; move implementations of a couple functions out of MolOps.h

2009-04-18 13:16:17 +00:00

Kekulize.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

Matrices.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

MolDiscriminators.cpp

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

MolOps.cpp

add some minimal targets; move implementations of a couple functions out of MolOps.h

2009-04-18 13:16:17 +00:00

MolOps.h

add some minimal targets; move implementations of a couple functions out of MolOps.h

2009-04-18 13:16:17 +00:00

molopstest.cpp

fix and test sf.net issue 2787221

2009-05-05 12:54:41 +00:00

MolPickler.cpp

fixes to issues 2196817 and 2208994

2008-10-30 06:56:39 +00:00

MolPickler.h

merge in the changes from the 64 bit port branch r703:717

2008-06-11 05:01:17 +00:00

PeriodicTable.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

PeriodicTable.h

Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences

2008-04-17 05:09:02 +00:00

QueryAtom.cpp

add a precondition

2008-04-16 15:53:48 +00:00

QueryAtom.h

Major thing here: fix and test Issue 1748846 (https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1748846&group_id=160139 )

2007-07-06 17:31:58 +00:00

QueryBond.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

QueryBond.h

Major thing here: fix and test Issue 1748846 (https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1748846&group_id=160139 )

2007-07-06 17:31:58 +00:00

QueryOps.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

QueryOps.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

querytest.cpp

remove obsolete FIX comment; make this a bit more robust to fp error

2008-08-13 06:38:02 +00:00

RankAtoms.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

RankAtoms.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

RDKitBase.h

merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;

2008-03-12 06:11:39 +00:00

RDKitQueries.h

initial import

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

regress.txt

initial import

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

RingInfo.cpp

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

RingInfo.h

(re)organize some of the documentation

2008-07-14 03:53:20 +00:00

Rings.h

not done, this is a backup commit

2008-12-02 07:01:46 +00:00

ROMol.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

ROMol.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

RWMol.cpp

some optimization work

2009-05-10 04:10:29 +00:00

RWMol.h

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

SanitException.h

initial import

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

sanitTest.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

test1.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

test_list.py

now all tests pass here as well

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

testCanon.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

testChirality.cpp

fix and test bug 2762917

2009-04-15 04:39:10 +00:00

testPickler.cpp

Check in a bunch of changes to fix radical handling.

2008-09-23 06:02:02 +00:00

UnitTestQueryMol.py

now all tests pass here as well

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