Greg Landrum b60b26039c add bondTypes and associated tests for FragmentOnBonds()

2013-11-02 07:54:10 +01:00

..

test_data

fix sf.net issue 2983794

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

Atom.cpp

modify the monomer info interface so that it works with older boost versions

2013-10-17 23:00:26 -07:00

Bond.cpp

Fixes #48

2013-06-10 05:54:07 +02:00

CMakeLists.txt

integrate Roger's bond-perception/assignment code

2013-09-30 05:11:31 +02:00

CompressedSDMolSupplier.cpp

this should fix issue 3475053

2012-01-27 10:16:31 +00:00

Conformer.cpp

update copyright statements

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

EditableMol.cpp

fix and test for issue 3510149

2012-03-23 04:47:22 +00:00

ForwardSDMolSupplier.cpp

remove x bit

2012-04-14 04:01:08 +00:00

Mol.cpp

Fixes #133

2013-10-17 02:51:39 +02:00

MolOps.cpp

add bondTypes and associated tests for FragmentOnBonds()

2013-11-02 07:54:10 +01:00

MolSupplier.h

another typo

2012-07-27 06:42:19 +00:00

MonomerInfo.cpp

changes suggested by Roger S:

2013-10-08 05:49:54 +02:00

PDBWriter.cpp

add PDBWriter to python wrapper

2013-09-30 04:44:09 +02:00

Queries.cpp

remove exe property from source files

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

rdchem.cpp

initial python wrapper support (no tests yet)

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

rdchem.h

update copyright statements

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

rdmolfiles.cpp

PDB reader/writer fixes;

2013-10-25 05:02:09 +02:00

rdmolfiles.h

update copyright statements

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

rdmolops.cpp

remove exe property from source files

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

rdmolops.h

update copyright statements

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

RingInfo.cpp

update copyright statements

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

rough_test.py

add bondTypes and associated tests for FragmentOnBonds()

2013-11-02 07:54:10 +01:00

SDMolSupplier.cpp

fix and test GitHub issue 19

2013-04-21 05:22:57 +00:00

SDWriter.cpp

docs fix

2012-12-31 11:57:43 +00:00

seqs.hpp

remove exe property from source files

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

SmilesMolSupplier.cpp

remove exe property from source files

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

SmilesWriter.cpp

docstring fix

2013-07-10 08:14:03 +02:00

Table.cpp

remove exe property from source files

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

TDTMolSupplier.cpp

update copyright statements

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

TDTWriter.cpp

add TDT writer supporter

2011-12-03 04:35:15 +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