Greg Landrum 4b78f97572 add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN() ...

support path-based (i.e. non-branched fingerprints)

2010-08-21 00:20:18 +00:00

..

test_data

fix sf.net issue 2983794

2010-04-08 13:39:40 +00:00

Atom.cpp

- add describeQuery() method to atoms (this is primarily for debugging)

2010-06-23 04:14:25 +00:00

Bond.cpp

expose Bond.GetOwningMol();

2010-05-26 16:18:43 +00:00

CMakeLists.txt

enable building the compressed suppliers with cmake

2010-04-11 12:43:33 +00:00

CompressedSDMolSupplier.cpp

do some error checking when opening compressed suppliers

2010-04-19 07:46:59 +00:00

Conformer.cpp

implement and test feature request 1906758 :

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

EditableMol.cpp

implement and test feature request 1906758 :

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

Jamfile

remove lapack/blas dependency from the GraphMol/Subgraphs area; needs docs and testing on other systems

2009-10-30 09:30:27 +00:00

Mol.cpp

expose Bond.GetOwningMol();

2010-05-26 16:18:43 +00:00

MolOps.cpp

add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN()

2010-08-21 00:20:18 +00:00

MolSupplier.h

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

Queries.cpp

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

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

rdchem.cpp

merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008

2008-07-05 07:42:38 +00:00

rdchem.h

initial import

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

rdmolfiles.cpp

turn off the compressed suppliers by default since they don't work on windows

2009-06-20 05:53:37 +00:00

rdmolfiles.h

initial import

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

rdmolops.cpp

merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008

2008-07-05 07:42:38 +00:00

rdmolops.h

initial import

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

RingInfo.cpp

fix a drawing bug

2008-05-14 20:20:52 +00:00

rough_test.py

add close() method to writers

2010-07-28 04:29:58 +00:00

SDMolSupplier.cpp

doc typo fixed

2010-07-26 05:15:24 +00:00

SDWriter.cpp

add close() method to writers

2010-07-28 04:29:58 +00:00

seqs.hpp

initial import

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

SmilesMolSupplier.cpp

fix and test bug 1928819:

2008-03-30 13:36:56 +00:00

SmilesWriter.cpp

add close() method to writers

2010-07-28 04:29:58 +00:00

Table.cpp

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

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

TDTMolSupplier.cpp

fix and test bug 1928819:

2008-03-30 13:36:56 +00:00

TDTWriter.cpp

add close() method to writers

2010-07-28 04:29:58 +00:00

test_list.py

now all tests pass here as well

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

testConformer.py

now all tests pass here as well

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