diff --git a/.gitignore b/.gitignore index 2e3181d9c..fa629db75 100644 --- a/.gitignore +++ b/.gitignore @@ -18,6 +18,7 @@ __pycache__/ #- Files created during build phase /build*/ +/Docs/Book/_build*/ /Code/RDGeneral/versions.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index c05cb5002..d4d7fedc3 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -72,7 +72,7 @@ set(RDK_PYTHON_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rdkit") # Config variables: set(RDKit_Year "2016") set(RDKit_Month "09") -set(RDKit_Revision "1.dev1") +set(RDKit_Revision "1.b1") set(RDKit_ABI "1") set(RDKit_CodeDir "${CMAKE_CURRENT_SOURCE_DIR}/Code") diff --git a/ReleaseNotes.md b/ReleaseNotes.md index 81bcfd33c..cebc378bd 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -1,33 +1,321 @@ -# Release_2016.03.2 +# Release_2016.09.1 (Changes relative to Release_2016.03.1) +## Important + ## Acknowledgements: -Brian Kelley, John May, Roger Sayle, Paolo Tosco, Riccardo Vianello + +Brian Cole, Piotr Dabrowski, Jan Domanski, Peter Gedeck, Richard Hall, Brian +Kelley, Joos Kiener, 'maddogcz', John Mayfield, 'michalsta', Michal Nowotka, +'philopon', Nico Pulver, Sereina Riniker, Roger Sayle, Nadine Schneider, +Gianluca Sforna, Peter Shenkin, Paolo Tosco, David Turbert, Riccardo Vianello, +Maciek Wojcikowski + +## Highlights: + +## New Features and Enhancements: + - Trajectory/Snapshot objects + (github pull #863 from ptosco) + - Adds Avalon fingerprints to default set + (github pull #871 from bp-kelley) + - Adds the default index to the building block templates + (github pull #873 from bp-kelley) + - Pandas: Allow reading just the properties from SDF file + (github pull #883 from mwojcikowski) + - Dev/filtercatalog functional groups + (github pull #885 from bp-kelley) + - Dev/preprocessrxn cpp + (github pull #892 from bp-kelley) + - Rollup of warning squashing (with some tests diagnostics thrown in) + (github pull #895 from bp-kelley) + - Adds RDAny (smaller generic holder) Updates all used dictionaries + (github pull #896 from bp-kelley) + - expose FPS functions to SWIG + (github pull #897 from greglandrum) + - Add SaveFile method to the PyMol wrapper + (github pull #898 from greglandrum) + - Add a MultiFPBReader class + (github pull #909 from greglandrum) + - Improved Python doc strings for Trajectory/Snapshot objects + (github pull #912 from ptosco) + - Added support for building the gzip'd stream test + (github pull #914 from ptosco) + - Improved Trajectory Python doc strings + (github pull #915 from ptosco) + - improve error reporting for kekulization failures + (github pull #919 from greglandrum) + - Feat/github934 + (github pull #939 from greglandrum) + - Add support for a simplified aromaticity model. + (github pull #942 from greglandrum) + - Dev/moldescriptors callables + (github pull #944 from bp-kelley) + - Dev/cleanup warnings + (github pull #948 from greglandrum) + - Modifications to enable building with MinGW compilers + (github pull #960 from ptosco) + - Made DistGeomHelpers test robust against small 3D coordinate variations + (github pull #961 from ptosco) + - Adds aromatization and reaction options to AdjustQuery + (github pull #965 from bp-kelley) + - Improved planarity for ETKDG + (github pull #967 from sriniker) + - Java wrappers for Trajectory/Snapshot objects + (github pull #977 from ptosco) + - Fixes built-in popcount in PgSQL cartridge on Windows + (github pull #978 from ptosco) + - A variety of drawing-related changes + (github pull #986 from greglandrum) + - support "OR" for adjust query flags in cartridge + (github issue #987 from greglandrum) + - Expose the aromatizeIfPossible parameter to python + (github pull #991 from greglandrum) + - refactoring of the postgresql cartridge + (github pull #992 from rvianello) + - - Get pango 2D depiction to work with cairocffi + (github pull #998 from ptosco) + - Adds Atom atom map and rlabel apis + (github pull #1004 from bp-kelley) + - Dev/chemtransforms chirality + (github pull #1006 from bp-kelley) + - Added the option to label deuterium and tritium as D and T + (github pull #1011 from ptosco) + - Adds replaceCore function that takes a matchVect + (github pull #1013 from bp-kelley) + - Add an initial version of wavy bonds + (github pull #1014 from greglandrum) + - remove a compiler warning + (github pull #1019 from greglandrum) + - Make the Contrib directory available in RDConfig + (github pull #1024 from NadineSchneider) + - Adds some additional canned atom and bond query definitions + (github pull #1047 from greglandrum) + - Draw crossed bonds + (github pull #1052 from greglandrum) + - Alex/struct checker apr15 + (github pull #1054 from bp-kelley) + - MolDraw2D: allow the amount of padding around atom labels to be adjusted. + (github issue #1056 from greglandrum) + - Add multiple molecule drawing to the C++ interface + (github pull #1059 from greglandrum) + - add pickle support to FilterCatalog + (github pull #1063 from greglandrum) + - Issue #1066: Improved .gitignore file + (github pull #1068 from gedeck) + - Cleanup of Scaffolds Python code + (github pull #1069 from gedeck) + - Consistent formatting of Python code + (github issue #1071 from gedeck) + - Improved test coverage of Python code + (github pull #1081 from gedeck) + - Improved test coverage of rdkit.DataStructs + (github pull #1083 from gedeck) + - Add some 3D molecular descriptors + (github pull #1084 from greglandrum) + - Conformer GetPos returns a numpy array rather than a tuple of tuples + (github pull #1087 from jandom) + - make the 3D descriptors available in the Descriptors module + (github pull #1097 from greglandrum) + - Documentation update. + (github pull #1100 from greglandrum) + - Provide SVG output from the cartridge + (github pull #1109 from greglandrum) + - Allow the output of ROMol::debugMol() to show up in jupyter + (github pull #1110 from greglandrum) + - yapf formatting of recent changes to Python code in rdkit and Code + (github pull #1120 from gedeck) + - Add a parameters structure for controlling the embedding options. + (github pull #1121 from greglandrum) + - add more detailed error reporting when python tests fail in TestRunner.py + (github pull #1122 from greglandrum) + - add support for a default constructor to the python-exposed RWMol class + (github pull #1129 from greglandrum) + - The RunStruchk function is not exposed in pyAvalonTools + (github issue #1130 from pulveni1) + - SSSR performance improvements to support larger systems + (github pull #1131 from coleb) + - Script PythonFormat.py will test the RDkit python code for conformance with the agreed format using yapf + (github pull #1133 from gedeck) + - support additional trans-uranic elements + (github pull #1134 from greglandrum) + - Expanded sequence support + (github pull #1140 from greglandrum) + - add UGM link to documentation + (github pull #1142 from David-Turbert) + +## New Database Cartridge Features: + - Add cartridge support for adjustQueryProperties() + (github pull #949 from greglandrum) + +## New Java Wrapper Features: + - Expose filtermatch to swig + (github pull #1117 from bp-kelley) ## Bug Fixes: + - initialization of the PeriodicTable object should be made thread-safe + (github issue #381 from greglandrum) + - AssignAtomChiralTagsFromStructure() not recognizing chiral S + (github issue #607 from greglandrum) - Fixed a few typos in Code/PgSQL/rdkit/CMakeLists.txt (github pull #867 from ptosco) + - MergeQueryHs explicit H warning when no explicit Hs were actually used + (github issue #868 from bp-kelley) - Fixes regression in python api CalcNumRotatableBonds (github pull #870 from bp-kelley) - Single atoms setting radius 1 bits in Morgan fingerprints (github issue #874 from greglandrum) - Providing subImgSize argument to MolsToGridImage() causes drawing failure (github issue #876 from greglandrum) + - javadoc failure on CentOS 7 + (github pull #878 from ptosco) - adjust cartridge tests after the fix for #874 (github pull #884 from greglandrum) + - bugreport: invalid handling of negation of aromaticity when parsing SMARTS + (github issue #893 from michalsta) - Fixes depictor problem with empty fragments (github pull #894 from greglandrum) - - Fix building with g++ on Mac OS X + - Fix building with G++ on Mac OS X (github pull #900 from johnmay) + - linked additional libs to fix a build failure on Windows + (github pull #901 from ptosco) + - Rdkit 2016_03_1 generate SVG typo in Python bindings + (github issue #903 from maddogcz) - PAINS filters update fails when old Python is installed (github issue #904 from greglandrum) - rdMolDraw2D.PrepareMolForDrawing() should not default to forceCoords=True (github issue #906 from greglandrum) + - AddHs() using 3D coordinates with 2D conformations + (github issue #908 from greglandrum) - ugly coordinates generated for peptide chains (github issue #910 from greglandrum) - - Cartridge: makefile not using -O2 for C code - (github issue #920 from rvianello) + - Cartridge: makefile not using -O2 for C code. + (github issue #920 from greglandrum) + - Removes incorrect setting of hasNonPodData + (github pull #923 from bp-kelley) + - cleanups of RDLog's tee behavior + (github pull #926 from greglandrum) + - initialize boost::once_flag properly + (github pull #927 from greglandrum) + - sys not imported in IPythonConsole.py + (github issue #928 from greglandrum) + - AddTee is now SetTee + (github pull #930 from bp-kelley) + - mistake in SVG generated for wedged bonds + (github issue #932 from greglandrum) + - PandasTools AttributeError with pandas-0.18.1 + (github issue #933 from philopon) + - Jupyter Notebooks: Issue with PyMol.MolViewer on Windows + (github issue #936 from kienerj) + - Subshape module: Not Python 3 compatible + (github issue #937 from kienerj) + - property dictionaries leaking memory + (github issue #940 from greglandrum) + - Bug when removing stereo info? + (github pull #946 from mnowotka) + - Distorted aromatic rings from ETKDG + (github issue #952 from greglandrum) + - MolDraw2D: default color should not be cyan + (github issue #953 from greglandrum) + - GetPropNames() no longer working on Atoms or Bonds + (github issue #955 from greglandrum) + - Kekulization issues post successful smiles parsing + (github issue #962 from bp-kelley) + - Fixes includes for older boost/gcc + (github pull #966 from bp-kelley) + - ugly conformations can be generated for highly constrained ring systems + (github issue #971 from greglandrum) + - Cleanup bad conformations + (github pull #973 from greglandrum) + - Unnecessary warnings in rxn.validate() + (github issue #975 from greglandrum) + - Minor fix to Code/GraphMol/Wrap/testTrajectory.py + (github pull #979 from ptosco) + - prepareMolForDrawing(): Do not add Hs to some three-coordinate Cs + (github issue #982 from greglandrum) + - MolDraw2D: wedged bonds between chiral centers drawn improperly + (github issue #983 from greglandrum) + - Fix format-security GCC warning + (github pull #984 from giallu) + - MolDraw2D scaling problems + (github issue #985 from greglandrum) + - RIght-justified elements in RCSB SDF files can now be parsed + (github pull #994 from ptosco) + - Right-justified elements in RCSB SDF files raise an exception + (github issue #995 from ptosco) + - ChemReactions: Bugfix in copy constructor + (github pull #996 from NadineSchneider) + - PgSQL README typos + (github pull #997 from ptosco) + - Fixes rounding errors in test + (github pull #1001 from bp-kelley) + - Fixes middle-justified symbols in sd files, adds M_CHG tests + (github pull #1002 from bp-kelley) + - fix compatibility issues with postgres < 9.5 (#1000) + (github pull #1005 from rvianello) + - Fixes MMFF94 aromaticity perception and ChemicalForceFields.MMFFHasAllMoleculeParams() + (github pull #1007 from ptosco) + - fixes typo which breaks the PostgreSQL cartridge build on Windows + (github pull #1008 from ptosco) + - Fix Inchi being hardcoded into PostgreSQL + (github pull #1009 from ptosco) + - Support ETKDG from within the SWIG wrappers + (github pull #1010 from greglandrum) + - move definition of computedPropName to namespace RDKit::detail + (github issue #1017 from greglandrum) + - fix non-inchi build + (github pull #1018 from greglandrum) + - Fixes #1018 + (github pull #1020 from ptosco) + - GetSSSR interrupts by segmentation fault + (github issue #1023 from PiotrDabr) + - FMCS fix for Windows DLLs + (github pull #1030 from ptosco) + - Cause ImportError from failed dlopen of the rdBase.so shared library to propagate. + (github pull #1032 from coleb) + - typos in MMPA hash code + (github issue #1044 from greglandrum) + - MolOps::cleanUp() being called by CTAB parser even when sanitization isn't on + (github issue #1049 from greglandrum) + - Bond::BondDir::EITHERDOUBLE not exposed to python + (github issue #1051 from greglandrum) + - add python3 compatibility + (github pull #1057 from greglandrum) + - doc updates from Dave Cosgrove + (github pull #1060 from greglandrum) + - Fix leak with renumberAtoms() in the SWIG wrappers + (github pull #1064 from greglandrum) + - Timings on Windows with Python 3 + (github pull #1067 from ptosco) + - computeInitialCoords() should call the SSSR code before it calls assignStereochemistry() + (github issue #1073 from greglandrum) + - Remove duplicates doesn't work on first column in rdkit.Dbase.DbUtils.GetData + (github issue #1082 from gedeck) + - clear up a bunch of windows warnings + (github pull #1086 from greglandrum) + - MolsToGridImage barfs on '&' in labels, at least with useSVG=True + (github issue #1090 from shenkin) + - Fixes csharp build for 64 bit systems + (github pull #1098 from bp-kelley) + - Cartridge: some C++ functions returning pointers to local storage + (github issue #1106 from greglandrum) + - Check for doubles after other integer types when reporting properties + (github pull #1115 from bp-kelley) + - Replace has_key use in Python (#issue1042) + (github pull #1132 from gedeck) + - fix moldraw2d headers installation path + (github pull #1143 from giallu) + - Remove iPythonConsole configuration for normal Draw tests + (github pull #1146 from gedeck) +## Deprecated code (to be removed in next release): + +## Removed code: + +## Contrib updates: + - added an implementation of the Gobbi Atom-Atom-Path (AAP) similarity + (github pull #1015 from Richard-Hall) + +## Other: # Release_2016.03.1 (Changes relative to Release_2015.09.2)