Geoffrey Hutchison 11c6ae97c0 * src/data.cpp: Add check for empty isotope rows (PR#2996661). ...

* data/isotope.txt: Add some default isotopes for heavy elements
        up to element 118. Will need updates after next atomic mass
        evaluation.

2010-05-04 19:48:40 +00:00

..

aromatic.h

* data/bin2hex.pl: Condense multiple spaces to one. Provides a

2006-06-14 14:41:23 +00:00

aromatic.txt

* data/*.txt: Update comments and fix minor formatting changes.

2008-03-13 21:52:14 +00:00

atomtyp.h

* data/element.h, data/atomtyp.h: Regenerate. Need to add CMake

2010-04-12 11:07:52 +00:00

atomtyp.txt

* include/openbabel/atom.h: Explain new hybridization values

2010-03-18 01:21:11 +00:00

bin2hex.pl

Merged revisions 3109,3112,3114 via svnmerge from

2009-07-18 10:35:09 +00:00

bondtyp.h

Merged revisions 3341-3344 via svnmerge from

2009-10-01 11:48:34 +00:00

bondtyp.txt

Merged revisions 3341-3344 via svnmerge from

2009-10-01 11:48:34 +00:00

CMakeLists.txt

Update CMake files for OBDepict and svgformat

2009-12-04 19:54:24 +00:00

element.h

* data/element.h, data/atomtyp.h: Regenerate. Need to add CMake

2010-04-12 11:07:52 +00:00

element.txt

Added Copernicium and newer 117, 118 discoveries.

2010-04-29 15:24:06 +00:00

fragments.txt

Blocked revisions 2782,2784,2788,2795-2797,2799-2805,2808,2813-2818,2821,2824-2826,2832-2835,2838,2850,2855,2868,2871,2886-2887,2890-2894,2901,2903,2913-2914,2925-2927 via svnmerge

2009-03-27 01:30:26 +00:00

gaff.dat

Merged revisions 3149-3150,3152 via svnmerge from

2009-07-18 12:01:41 +00:00

gaff.prm

Merged revisions 3149-3150,3152 via svnmerge from

2009-07-18 12:01:41 +00:00

ghemical.prm

Changes to forcefield code

2007-02-23 00:24:11 +00:00

isotope-small.txt

* data/*.txt: Update comments and fix minor formatting changes.

2008-03-13 21:52:14 +00:00

isotope.h

Initial merging of Chris Morley's new file translation framework.

2004-10-20 02:53:07 +00:00

isotope.txt

* src/data.cpp: Add check for empty isotope rows (PR#2996661).

2010-05-04 19:48:40 +00:00

logp.txt

Authors added.

2007-03-29 21:46:50 +00:00

MACCS.txt

Enhanced PatternFP and MACCS fingerprint

2008-09-23 20:37:56 +00:00

mm2.prm

* data/mm2.prm, data/Makefile.am, data/Makefile.in: MM2 parameters.

2006-12-15 23:04:56 +00:00

mmff94.ff

Add MMFF94s

2008-06-18 18:43:46 +00:00

mmff94s.ff

Add MMFF94s

2008-06-18 18:43:46 +00:00

mmffang.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffbndk.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffbond.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffchg.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffdef.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffdfsb.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffoop.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffpbci.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffprop.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffs_oop.par

Add MMFF94s

2008-06-18 18:43:46 +00:00

mmffs_tor.par

Add MMFF94s

2008-06-18 18:43:46 +00:00

mmffstbn.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmfftor.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mmffvdw.par

Update of force field code.

2007-01-06 06:52:57 +00:00

mr.txt

Updated a parameter value in mr.txt.

2008-04-25 06:58:59 +00:00

patterns.txt

Fix PR#1987694

2008-06-13 18:32:50 +00:00

phmodel.txt

Merged revisions 3091-3094,3097-3100 via svnmerge from

2009-07-18 09:55:34 +00:00

phmodeldata.h

Merged revisions 3091-3094,3097-3100 via svnmerge from

2009-07-18 09:55:34 +00:00

plugindefines.txt

Improved parsing of plugindefines.txt

2010-04-20 15:04:09 +00:00

psa.txt

Merged revisions 1918-1933 via svnmerge from

2007-04-13 18:44:10 +00:00

qeq.txt

Added QEq parameter table, extracted from UFF parameters and simplified.

2010-04-28 15:15:26 +00:00

resdata.h

Initial merging of Chris Morley's new file translation framework.

2004-10-20 02:53:07 +00:00

resdata.txt

* data/*.txt: Update comments and fix minor formatting changes.

2008-03-13 21:52:14 +00:00

ringtyp.txt

* data/*.txt: Update comments and fix minor formatting changes.

2008-03-13 21:52:14 +00:00

SMARTS_InteLigand.txt

Add description of functional groups to fingerprintformat and tidy up fingerprints FP3 and FP4

2007-08-30 13:41:36 +00:00

space-groups.txt

2010-05-04 Jean Brefort <jean.brefort@normalesup.org>

2010-05-04 13:29:55 +00:00

space-groups.xsl

2007-08-18 Jean Brefort <jean.brefort@normalesup.org>

2007-08-18 06:36:41 +00:00

superatom.txt

Add coordinates when expanding aliases. mdlformat writes alias form.

2009-11-21 09:02:26 +00:00

svgformat.script

New classes SVGPainter and SVGFormat for 2D depiction

2009-11-22 22:06:25 +00:00

templates.sdf

Revert --gen2D to previous version with templates internal

2008-11-12 08:07:27 +00:00

torlib.h

* data/torlib.[h,txt]: New torsional library data, improving conformer searching.

2007-10-24 21:46:38 +00:00

torlib.txt

* data/torlib.[h,txt]: New torsional library data, improving conformer searching.

2007-10-24 21:46:38 +00:00

types.h

* Merged in changes from 2.1.x branch.

2007-09-03 20:53:06 +00:00

types.txt

* data/*.txt: Update comments and fix minor formatting changes.

2008-03-13 21:52:14 +00:00

UFF.prm

* include/openbabel/atom.h: Explain new hybridization values

2010-03-18 01:21:11 +00:00