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