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Commits on Nov 22, 2008

• * configure.in, config.* ac*.m4, Makefile.am, Makefile.in: Remove

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• Update 2D coordinate generation and Windows build

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• Bug fixes in OBChemTsfm and OpTransform

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• New OBText class and format. Misc bug fixes.

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• * src/generic.cpp (OBUnitCell::GetLatticeType): Fix bug reported

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• * src/formats/pdbformat.cpp: Patch from Francois-Xavier Coudert to

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• * src/data.cpp (GetAtomicNum): Fix bug with patch supplied by

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• * include/openbabel/atom.h: Patch from Wayne Volkmuth to ensure

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Commits on Nov 21, 2008

• * src/Makefile.am, src/ops/Makefile.am: Build mcdlutil.cpp and

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Commits on Nov 12, 2008

• Revert --gen2D to previous version with templates internal

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Commits on Nov 5, 2008

• * src/formats/pqrformat.cpp: Apply patch from Mikael Lund to read in

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Commits on Oct 31, 2008

• Correct bug in GetInchi

  chrismorl

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Commits on Oct 27, 2008

• Make all templates for gen2D external; ensure --sort works with multiple files.

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Commits on Oct 23, 2008

• mcdlutil.cpp: Fix compilation error on linux + windows

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Commits on Oct 22, 2008

• * src/chains.cpp: Remove debug output.

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• * src/forcefields/forcefield*.h: Fix MakeNewInstance().

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• * src/CMakeLists.txt: Add gen2D.cpp and mcdlutil.cpp

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Commits on Oct 20, 2008

• --gen2D generate 2D coordinates via MCDL library

  chrismorl

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• Add --sort facility

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Commits on Oct 17, 2008

• * src/forcefield.cpp: in OBForceField::GetGrid(), calculate grid size

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Commits on Oct 16, 2008

• * include/openbabel/chains.h, src/chains.cpp: some changes from

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• * src/forcefields/forcefieldmmff94.cpp: Remove _logbuf[100] (Fixes

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• * src/builder.cpp: fix bugs with linear molecules. (Fixes #2119034 & #2013814)

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• Correct yesterdays commit which used the wrong size to reserve for the fingerprint vector

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Commits on Oct 15, 2008

• Determine number of molecules in inputfile in order to pre-size arrays when making fastsearch index.

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• * src/forcefields/forcefieldmmff94.cpp: Accept both forms for sulfon

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Commits on Oct 10, 2008

• * src/forcefields/forcefielduff.cpp: Fix minor output bug reported by

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• * src/forcefield.cpp, src/forcefields/forcefieldmmff94.cpp: Remove

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• Bug fixes in finger3.cpp and chemkinformat.

  chrismorl

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Commits on Oct 7, 2008

• Compilation fix, courtesy Andrew Dalke (and others)

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Commits on Sep 26, 2008

• Small change in description.

  chrismorl

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• Improved error message in fastsearch format

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Commits on Sep 23, 2008

• Enhanced PatternFP and MACCS fingerprint

  chrismorl

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• Enhanced PatternFP and MACCS fingerprint

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Commits on Jul 18, 2008

• 2008-07-19 Michael Banck <mbanck@gmx.net>

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