another release note update

This commit is contained in:
Greg Landrum
2016-04-01 17:16:28 +02:00
parent ccc723040c
commit 34c83affdd

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@@ -2,12 +2,30 @@
(Changes relative to Release_2015.09.2)
## Acknowledgements:
'AlexanderSavelyev', 'DoliathGavid', 'EricTing', 'JLVarjo', 'adalke', 'apahl', 'bp-kelley', 'elcaceres', 'kozo2', 'maddogcz', 'mcs07', 'mnowotka', 'nbateshaus', 'nisti74', 'ptosco', 'richlewis42', 'rvianello', 'samoturk', 'sroughley', 'teaguesterling', 'undeadpixel'
Note: The RDKit has the wonderful "problem" that there are a lot of
contributors and it's tough for me to capture them all to put together release
notes. I don't even know many of the contributors (which is *awesome!*)
The names here come largely from what I pull in an automated way from github.
In cases where there's no real name listed in github, I either guessed
or used just the github alias in quotes. If I got it wrong, please let me know!
Josep Arus, Nik Bates-Haus, Andrew Dalke, 'DoliathGavid', 'elcaceres',
James Jeffryes, Brian Kelley, Rich Lewis, Daniel Lowe, 'maddogcz',
Kozo Nishida, Michal Nowotka, Axel Pahl, Steven Roughley, Alexander Savelyev,
Nadine Schneider, Teague Sterling, Nik Stiefl, Matt Swain, Eric Ting,
Paolo Tosco, Samo Turk, JL Varjo, Riccardo Vianello
## Highlights:
## Bug Fixes:
- Sanitizer rejects higher valency halides
(github issue #115 from dan2097)
- Bad E/Z assignment from ctab
(github issue #188 from greglandrum)
- bad E/Z assignment from ctab
(github issue #192 from greglandrum)
- Documentation is still python2 specific.
(github issue #374 from greglandrum)
- SVG export - Python 3 support
@@ -32,6 +50,8 @@
(github pull #681 from greglandrum)
- Smiles containing "[as]" do not parse.
(github issue #682 from greglandrum)
- SMARTS reaction triggers invariant violation on chiral compounds
(github issue #685 from JamesJeffryes)
- partially specified chiral substructure queries don't work properly
(github issue #688 from bp-kelley)
- ExactMolWt ignoring the mass of the electron
@@ -112,12 +132,14 @@
(github issue #695 from greglandrum)
- Fixed a couple of compilation warnings in Resonance.cpp/Resonance.h
(github pull #701 from ptosco)
- Add run single reactant to ChemicalReaction
- Dev/run single reactant
(github pull #705 from bp-kelley)
- Updates CMAKE_SOURCE_DIR to CMAKE_CURRENT_SOURCE_DIR
(github pull #707 from bp-kelley)
- Make LocaleSwitcher threadsafe
(github issue #710 from greglandrum)
- Expose generateOneProductSet?
(github issue #721 from DoliathGavid)
- Expose generateOneProductSet
(github pull #722 from DoliathGavid)
- Add a reader for FPB files
@@ -142,15 +164,18 @@
(github issue #772 from greglandrum)
- Support blanks in MolsToGridImage()
(github issue #776 from greglandrum)
- The InChI and Avalon source code can now be automatically downloaded as part of the cmake process.
(github pull #785 from ptosco)
- Support larger isotope deltas in the chirality assignment
(github issue #803 from greglandrum)
- Adds option RDK_USE_COMPLEX_ROTOR_DEFINITION
(github pull #810 from bp-kelley)
- add Draw.MolsToSVGGrid()
(github pull #817 from greglandrum)
- Fix alignMols so that it takes into account of QueryAtoms and QueryBonds
(github pull #821 from DoliathGavid)
- Add an unfolded count-based version of the RDKFingerprint
(github pull #838 from NadineSchneider)
- Add some utils functions to ChemReactions
(github pull #840 from NadineSchneider)
## New Database Cartridge Features:
- support providing InChI (or InChI key) generation options in cartridge