Nadine Schneider d3f9d7c6e1 RDKFingerprint: add an unfolded count-based version of the RDKFingerprint ...

- add a bitinfo map to the RDKFingerprint
- refactor some code to largely avoid code duplicates

2016-04-01 09:10:47 +02:00

..

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

Converts RuntimeError to better described ValueError

2016-01-17 16:33:34 -05:00

Bond.cpp

Converts RuntimeError to better described ValueError

2016-01-17 16:33:34 -05:00

CMakeLists.txt

Merge remote-tracking branch 'upstream/master'

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

CompressedSDMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

Conformer.cpp

Disambiguates call to SetAtomPosition

2015-11-29 20:34:11 -05:00

EditableMol.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

ForwardSDMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

Mol.cpp

Use GetProp (as opposed to MolGetProp)

2016-01-19 07:45:43 -05:00

MolOps.cpp

RDKFingerprint: add an unfolded count-based version of the RDKFingerprint

2016-04-01 09:10:47 +02:00

MolSupplier.h

first pass, using google style

2015-11-14 14:58:11 +01:00

MonomerInfo.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

PDBWriter.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

props.hpp

Uses double and integer names ( and adds proper grammar )

2016-01-19 07:46:17 -05:00

Queries.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

rdchem.cpp

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

rdchem.h

first pass, using google style

2015-11-14 14:58:11 +01:00

rdmolfiles.cpp

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

rdmolfiles.h

first pass, using google style

2015-11-14 14:58:11 +01:00

rdmolops.cpp

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

rdmolops.h

first pass, using google style

2015-11-14 14:58:11 +01:00

rdqueries.cpp

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

ResonanceMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

RingInfo.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

rough_test.py

RDKFingerprint: add an unfolded count-based version of the RDKFingerprint

2016-04-01 09:10:47 +02:00

SDMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

SDWriter.cpp

rename method to getText()

2016-03-31 05:17:41 +02:00

seqs.hpp

Suppresses Boost warnings

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

SmilesMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

SmilesWriter.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

Table.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

TDTMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

TDTWriter.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

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

Tests capturing stderr from logs

2016-01-27 17:51:32 -05:00