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atomization-energies.txt
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Added support for As, Ge and Se in obthermo.
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2016-03-26 17:49:17 +01:00 |
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atomtyp.txt
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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
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2016-03-14 13:45:21 +01:00 |
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babel_povray3.inc
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Move and rename the povray include file.
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2010-07-22 10:36:05 +00:00 |
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bin2hex.pl
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Update website to openbabel.org (long overdue).
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2010-10-10 01:24:39 +00:00 |
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bondtyp.txt
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Merge branch 'master' of github.com:openbabel/openbabel into master
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2022-06-09 19:12:34 -04:00 |
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chemdrawcdx.h
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Add .gitattributes and renormalize EOL
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2022-06-10 17:24:09 +09:00 |
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CMakeLists.txt
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Fix Windows build - require Perl binary to build (#2492)
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2022-06-11 14:44:34 -04:00 |
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eem2015ba.txt
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Add Cheminf 2015 EEM parameters
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2016-01-03 12:20:01 +01:00 |
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eem2015bm.txt
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Add Cheminf 2015 EEM parameters
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2016-01-03 12:20:01 +01:00 |
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eem2015bn.txt
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Add Cheminf 2015 EEM parameters
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2016-01-03 12:20:01 +01:00 |
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eem2015ha.txt
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Add Cheminf 2015 EEM parameters
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2016-01-03 12:20:01 +01:00 |
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eem2015hm.txt
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Add Cheminf 2015 EEM parameters
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2016-01-03 12:20:01 +01:00 |
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eem2015hn.txt
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Add Cheminf 2015 EEM parameters
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2016-01-03 12:20:01 +01:00 |
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eem.txt
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Move EEM parameters from source code to the data file
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2016-01-03 12:20:01 +01:00 |
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eqeqIonizations.txt
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Initial commit for EQeq crystal charge equilibration method
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2013-12-23 15:06:07 -05:00 |
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gaff.dat
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Hyperlink DOIs to preferred resolver
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2018-11-11 15:18:22 +01:00 |
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gaff.prm
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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
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2016-03-14 13:45:21 +01:00 |
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genheaders.sh
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Update built-in data files.
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2021-02-21 00:01:27 -05:00 |
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ghemical.prm
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Changes to forcefield code
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2007-02-23 00:24:11 +00:00 |
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logp.txt
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Add missing #
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2021-07-25 17:40:04 +03:00 |
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MACCS.txt
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Define bit 44 in MACCS.txt
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2014-10-20 15:59:39 +02:00 |
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mm2.prm
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* data/mm2.prm, data/Makefile.am, data/Makefile.in: MM2 parameters.
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2006-12-15 23:04:56 +00:00 |
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mmff94.ff
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Add MMFF94s
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2008-06-18 18:43:46 +00:00 |
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mmff94s.ff
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Add MMFF94s
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2008-06-18 18:43:46 +00:00 |
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mmffang.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffbndk.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffbond.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffchg.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffdef.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffdfsb.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffoop.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffpbci.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffprop.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffs_oop.par
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Update aromatic rules to consider formal charges.
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2014-02-02 13:30:02 -05:00 |
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mmffs_tor.par
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Update aromatic rules to consider formal charges.
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2014-02-02 13:30:02 -05:00 |
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mmffstbn.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmfftor.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mmffvdw.par
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Update of force field code.
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2007-01-06 06:52:57 +00:00 |
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mpC.txt
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Add Andy Lang's new MP descriptor.
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2012-08-14 14:51:16 +00:00 |
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mr.txt
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Updated a parameter value in mr.txt.
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2008-04-25 06:58:59 +00:00 |
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patterns.txt
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Fix PR#1987694
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2008-06-13 18:32:50 +00:00 |
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patty.rules
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Add .gitattributes and renormalize EOL
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2022-06-10 17:24:09 +09:00 |
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phmodel.txt
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Merge pull request #1580 from kyle-roberts-arzeda/no_resonance_vinylogy
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2017-12-27 12:33:55 -05:00 |
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plugindefines.txt
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Add Andy Lang's new MP descriptor.
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2012-08-14 14:51:16 +00:00 |
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psa.txt
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Merged revisions 1918-1933 via svnmerge from
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2007-04-13 18:44:10 +00:00 |
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qeq.txt
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Update qeq.txt
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2018-08-29 14:39:32 -04:00 |
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resdata.txt
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* data/*.txt: Update comments and fix minor formatting changes.
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2008-03-13 21:52:14 +00:00 |
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rigid-fragments-index.txt
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Remove fragments with zero coordinates - fixes #2144.
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2020-03-31 18:47:08 -04:00 |
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rigid-fragments.txt
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Remove fragments with zero coordinates - fixes #2144.
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2020-03-31 18:47:08 -04:00 |
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ring-fragments.txt
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Revert "Update ring fragment template"
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2019-03-05 14:08:09 +09:00 |
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ringtyp.txt
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* data/*.txt: Update comments and fix minor formatting changes.
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2008-03-13 21:52:14 +00:00 |
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SMARTS_InteLigand.txt
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Add description of functional groups to fingerprintformat and tidy up fingerprints FP3 and FP4
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2007-08-30 13:41:36 +00:00 |
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space-groups.txt
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space-groups.txt: correct Hall symbol for C -4 2 b
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2017-09-25 16:48:46 +01:00 |
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space-groups.xsl
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2007-08-18 Jean Brefort <jean.brefort@normalesup.org>
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2007-08-18 06:36:41 +00:00 |
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splash.png
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[ImgBot] Optimize images
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2021-03-26 15:42:29 +00:00 |
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superatom.txt
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Add dative NO2 fragment
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2016-03-30 17:12:09 -04:00 |
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svgformat.script
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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.
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2011-11-19 11:43:29 +00:00 |
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templates.sdf
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Make sure all SDF templates are installed for use with 2D layout.
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2014-06-30 11:16:27 -04:00 |
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torlib.txt
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Ensure carbonyl groups are checked at both 0 and 180.
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2018-06-02 11:11:28 -04:00 |
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torsion.txt
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Fragment-based coordinate generation (#1850)
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2018-07-18 17:47:42 -04:00 |
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types.txt
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Fix mol2 typing
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2019-06-20 06:52:51 -04:00 |
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UFF.prm
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Fix issue #1794, UFF atom typing for deuterium
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2020-01-07 19:56:09 +01:00 |
