Greg Landrum e37296d7c7 post review

2015-11-14 08:08:14 +01:00

..

test_data

removed a bare except from an apparently unused test suite; also fixed it so it would run

2015-09-07 13:05:09 +02:00

Atom.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

Bond.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

CMakeLists.txt

Merge remote-tracking branch 'upstream/master'

2015-10-18 22:03:19 +01:00

CompressedSDMolSupplier.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

Conformer.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

EditableMol.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

ForwardSDMolSupplier.cpp

post review

2015-11-14 08:08:14 +01:00

Mol.cpp

merge #641

2015-11-14 05:03:24 +01:00

MolOps.cpp

post review

2015-11-14 08:08:14 +01:00

MolSupplier.h

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

MonomerInfo.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

PDBWriter.cpp

post review

2015-11-14 08:08:14 +01:00

Queries.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

rdchem.cpp

merge #641

2015-11-14 05:03:24 +01:00

rdchem.h

update copyright statements

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

rdmolfiles.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

rdmolfiles.h

update copyright statements

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

rdmolops.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

rdmolops.h

update copyright statements

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

rdqueries.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

ResonanceMolSupplier.cpp

- made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures

2015-11-04 05:39:46 +01:00

RingInfo.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

rough_test.py

- made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures

2015-11-04 05:39:46 +01:00

SDMolSupplier.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

SDWriter.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

seqs.hpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

SmilesMolSupplier.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

SmilesWriter.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

Table.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

TDTMolSupplier.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

TDTWriter.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

test_list.py

now all tests pass here as well

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

testConformer.py

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

testThreads.py

More Python3 fixes

2015-10-15 09:47:40 -04:00