Greg Landrum e76cfdf9eb Bring back USR and USRCAT descriptors (#1417) ...

* backup

* cleanup svn droppings

* update URL to Adrian's repo

2017-07-02 10:26:09 +02:00

..

Basement/FeatTrees

first pass, using google style

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

ChemReactions

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

ChemTransforms

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Depictor

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Descriptors

Bring back USR and USRCAT descriptors (#1417)

2017-07-02 10:26:09 +02:00

DistGeomHelpers

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

FileParsers

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

FilterCatalog

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Fingerprints

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

FMCS

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

ForceFieldHelpers

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

FragCatalog

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

libs

initial import

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

MMPA

fix a typo

2017-04-23 05:46:54 +02:00

MolAlign

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

MolCatalog

clang-tidy output

2017-04-22 17:09:24 +02:00

MolChemicalFeatures

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolDraw2D

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolDrawing

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

MolHash

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolTransforms

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

PartialCharges

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

ReducedGraphs

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

ShapeHelpers

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

SLNParse

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

SmilesParse

Fix cxsmiles parse on VS2008 (#1415)

2017-07-02 10:23:41 +02:00

StructChecker

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Subgraphs

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Substruct

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

test_data

Fixes #607 (#1075)

2016-09-23 04:57:07 +02:00

testExecs

initial import

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

Trajectory

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Wrap

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

AddHs.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

AdjustQuery.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

Aromaticity.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Atom.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Atom.h

Fixes #1041 (#1070)

2016-09-22 14:38:13 +02:00

atomic_data.cpp

Fixes #1204 (#1212)

2016-12-19 12:50:28 -05:00

atomic_data.h

Fixes #694

2016-02-16 15:38:02 +01:00

AtomIterators.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

AtomIterators.h

Fix/github1366 (#1382)

2017-03-28 16:01:36 -04:00

Bond.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

Bond.h

Add cis/trans tags to double bonds (#1316)

2017-02-26 08:15:44 -05:00

BondIterators.cpp

first pass, using google style

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

BondIterators.h

first pass, using google style

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

bulktest.cpp

first pass, using google style

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

Canon.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Canon.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

Chirality.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Chirality.h

first pass, using google style

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

CMakeLists.txt

Dev/pickle properties (#1277)

2017-02-09 16:06:01 +01:00

Conformer.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

Conformer.h

Fixes missing rdcast (caused infinite recursion)

2015-11-29 20:33:09 -05:00

ConjugHybrid.cpp

first pass, using google style

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

cptest.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

details.h

first pass, using google style

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

FindRings.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

GraphMol.cpp

first pass, using google style

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

GraphMol.h

first pass, using google style

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

hanoitest.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

itertest.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

Kekulize.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Matrices.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

memtest1.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

MolDiscriminators.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

MolOps.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolOps.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

molopstest.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolPickler.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolPickler.h

Fixes #1388 (#1389)

2017-04-01 08:13:52 -04:00

MonomerInfo.h

first pass, using google style

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

new_canon.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

new_canon.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

PeriodicTable.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

PeriodicTable.h

Fixes #381 (#924)

2016-05-30 19:58:39 -04:00

QueryAtom.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

QueryAtom.h

first pass, using google style

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

QueryBond.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

QueryBond.h

first pass, using google style

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

QueryOps.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

QueryOps.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

querytest.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

RDKitBase.h

update copyright statements

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

RDKitQueries.h

first pass, using google style

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

regress.txt

initial import

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

Renumber.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

resMolSupplierTest.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Resonance.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Resonance.h

- fixed a couple of compilation warnings in Resonance.cpp/Resonance.h

2015-12-16 17:33:22 +00:00

RingInfo.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

RingInfo.h

first pass, using google style

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

Rings.h

first pass, using google style

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

ROMol.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

ROMol.h

Removes exponetial numBonds behavior (#1154)

2016-11-12 16:05:06 +01:00

RWMol.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

RWMol.h

replaceBond and generic atoms and bonds in adjustQueryProperties() (#1141)

2016-11-04 12:41:06 +01:00

SanitException.h

first pass, using google style

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

sanitTest.cpp

first pass, using google style

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

test1.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testCanon.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

testChirality.cpp

Fixes #1294 (#1302)

2017-02-10 08:50:28 -05:00

testPickler.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

testPicklerGlobalSettings.cpp

Dev/pickle properties (#1277)

2017-02-09 16:06:01 +01:00

UnitTestQueryMol.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00