David Koes 81605a30aa Further refinements of bond typing ...

Make rules more conservative.  Don't adjust bonds in cases where
alternative charges could equally well explain single bond order
(sulfur)

2019-07-22 16:57:48 -04:00

..

atomization-energies.txt

Added support for As, Ge and Se in obthermo.

2016-03-26 17:49:17 +01:00

atomtyp.h

Add support for aromatic detection from + ions (e.g. imidazolium)

2014-03-14 00:13:45 -04:00

atomtyp.txt

gaff.prm and bondtyp.txt are updated in order to reproduce the atom types based on the Wang et al. Vol. 25, No. 9 . Journal of computational Chemistry. 2004

2016-03-14 13:45:21 +01:00

babel_povray3.inc

Move and rename the povray include file.

2010-07-22 10:36:05 +00:00

bin2hex.pl

Update website to openbabel.org (long overdue).

2010-10-10 01:24:39 +00:00

bondtyp.h

Update data files.

2015-03-12 11:41:25 -04:00

bondtyp.txt

Further refinements of bond typing

2019-07-22 16:57:48 -04:00

chemdrawcdx.h

Fix ChemDraw CDX incremental value

2018-01-04 10:08:23 +01:00

CMakeLists.txt

Merge pull request #1931 from n-yoshikawa/fragment-based-builder-update

2019-03-05 08:47:33 -05:00

eem2015ba.txt

Add Cheminf 2015 EEM parameters

2016-01-03 12:20:01 +01:00

eem2015bm.txt

Add Cheminf 2015 EEM parameters

2016-01-03 12:20:01 +01:00

eem2015bn.txt

Add Cheminf 2015 EEM parameters

2016-01-03 12:20:01 +01:00

eem2015ha.txt

Add Cheminf 2015 EEM parameters

2016-01-03 12:20:01 +01:00

eem2015hm.txt

Add Cheminf 2015 EEM parameters

2016-01-03 12:20:01 +01:00

eem2015hn.txt

Add Cheminf 2015 EEM parameters

2016-01-03 12:20:01 +01:00

eem.txt

Move EEM parameters from source code to the data file

2016-01-03 12:20:01 +01:00

eqeqIonizations.txt

Initial commit for EQeq crystal charge equilibration method

2013-12-23 15:06:07 -05:00

gaff.dat

Hyperlink DOIs to preferred resolver

2018-11-11 15:18:22 +01:00

gaff.prm

gaff.prm and bondtyp.txt are updated in order to reproduce the atom types based on the Wang et al. Vol. 25, No. 9 . Journal of computational Chemistry. 2004

2016-03-14 13:45:21 +01:00

genheaders.sh

Update aromatic rules to consider formal charges.

2014-02-02 13:30:02 -05:00

ghemical.prm

Changes to forcefield code

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

logp.txt

Authors added.

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

MACCS.txt

Define bit 44 in MACCS.txt

2014-10-20 15:59:39 +02:00

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

Update aromatic rules to consider formal charges.

2014-02-02 13:30:02 -05:00

mmffs_tor.par

Update aromatic rules to consider formal charges.

2014-02-02 13:30:02 -05:00

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

mpC.txt

Add Andy Lang's new MP descriptor.

2012-08-14 14:51:16 +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

patty.rules

Add patty typing rules (but don't install for now).

2011-01-25 18:02:31 +00:00

phmodel.txt

Merge pull request #1580 from kyle-roberts-arzeda/no_resonance_vinylogy

2017-12-27 12:33:55 -05:00

phmodeldata.h

Update aromatic rules to consider formal charges.

2014-02-02 13:30:02 -05:00

plugindefines.txt

Add Andy Lang's new MP descriptor.

2012-08-14 14:51:16 +00:00

psa.txt

Merged revisions 1918-1933 via svnmerge from

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

qeq.txt

Update qeq.txt

2018-08-29 14:39:32 -04:00

resdata.h

Update website to openbabel.org (long overdue).

2010-10-10 01:24:39 +00:00

resdata.txt

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

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

rigid-fragments-index.txt

Use ring fragments

2019-02-09 18:48:33 +09:00

rigid-fragments.txt

Use ring fragments

2019-02-09 18:48:33 +09:00

ring-fragments.txt

Revert "Update ring fragment template"

2019-03-05 14:08:09 +09:00

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

space-groups.txt: correct Hall symbol for C -4 2 b

2017-09-25 16:48:46 +01:00

space-groups.xsl

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

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

splash.png

splash.png never got committed to /data.

2012-10-06 15:46:38 +00:00

superatom.txt

Add dative NO2 fragment

2016-03-30 17:12:09 -04:00

svgformat.script

Allow background and bond colors to be specified in SVGFormat. Add highlight facility. Javascript to zoom and pan now works in Firefox, Opera, Chrome and IE9.

2011-11-19 11:43:29 +00:00

templates.sdf

Make sure all SDF templates are installed for use with 2D layout.

2014-06-30 11:16:27 -04:00

torlib.h

Initial support for ring rotamer sampling.

2015-03-12 11:38:31 -04:00

torlib.txt

Ensure carbonyl groups are checked at both 0 and 180.

2018-06-02 11:11:28 -04:00

torsion.txt

Fragment-based coordinate generation (#1850)

2018-07-18 17:47:42 -04:00

types.h

Update torsion library to look for CIS arrangement of esters.

2011-08-23 14:57:22 +00:00

types.txt

Fix mol2 typing

2019-06-20 06:52:51 -04:00

UFF.prm

Fix regression with UFF test results.

2011-09-13 17:35:51 +00:00