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root/freemol/trunk/src/mengine/src/type_mmx.c
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Revision 134 - (view) (annotate) - [select for diffs]
Modified Mon Jun 29 20:33:27 2009 UTC (11 years ago) by gilbertke
File length: 111894 byte(s)
Diff to previous 125
fixed problems in detecting aromatic rings
Revision 125 - (view) (annotate) - [select for diffs]
Modified Thu Jun 18 18:38:50 2009 UTC (11 years ago) by wdelano
File length: 111905 byte(s)
Diff to previous 124
added fn prototypes; eliminated more warnings
Revision 124 - (view) (annotate) - [select for diffs]
Modified Wed Jun 17 01:42:14 2009 UTC (11 years, 1 month ago) by gilbertke
File length: 111903 byte(s)
Diff to previous 116
updated code to remove compiler warnings
Revision 116 - (view) (annotate) - [select for diffs]
Modified Thu May 14 14:04:15 2009 UTC (11 years, 2 months ago) by gilbertke
File length: 111764 byte(s)
Diff to previous 114
added number of connections and total bond order to atom definition in preparation for AM1BCC code
Revision 114 - (view) (annotate) - [select for diffs]
Modified Wed Apr 29 19:07:31 2009 UTC (11 years, 2 months ago) by gilbertke
File length: 127033 byte(s)
Diff to previous 104
added code for amber energy functions
Revision 104 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 14:09:46 2009 UTC (11 years, 4 months ago) by gilbertke
File length: 125666 byte(s)
Diff to previous 103
full dynamic memory allocation of molecule
Revision 103 - (view) (annotate) - [select for diffs]
Modified Thu Feb 19 01:37:38 2009 UTC (11 years, 4 months ago) by gilbertke
File length: 125684 byte(s)
Diff to previous 102
major rewrite - removing global data, adding electrostatics tag to read_sdf
Revision 102 - (view) (annotate) - [select for diffs]
Modified Tue Jan 20 18:02:33 2009 UTC (11 years, 5 months ago) by gilbertke
File length: 122675 byte(s)
Diff to previous 97
combine rings and srings to eliminate duplication
Revision 97 - (view) (annotate) - [select for diffs]
Modified Sun Jan 18 16:44:49 2009 UTC (11 years, 5 months ago) by gilbertke
File length: 140380 byte(s)
Diff to previous 90
cleanup and removal of amber and opls
Revision 90 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 21:55:34 2009 UTC (11 years, 6 months ago) by gilbertke
File length: 140472 byte(s)
Diff to previous 75
code cleanup
Revision 75 - (view) (annotate) - [select for diffs]
Modified Mon Dec 15 18:03:29 2008 UTC (11 years, 7 months ago) by gilbertke
File length: 140533 byte(s)
Diff to previous 68
fixes in typeing to pass MMFF validation suite
Revision 68 - (view) (annotate) - [select for diffs]
Modified Wed Dec 10 15:37:34 2008 UTC (11 years, 7 months ago) by gilbertke
File length: 140446 byte(s)
Diff to previous 65
fixed typing errors - mmff test suite a to c
Revision 65 - (view) (annotate) - [select for diffs]
Modified Fri Dec 5 02:21:07 2008 UTC (11 years, 7 months ago) by gilbertke
File length: 140312 byte(s)
Diff to previous 64
added call to type in rd_sdf, fixed problem in type_mmx
Revision 64 - (view) (annotate) - [select for diffs]
Modified Thu Dec 4 02:03:23 2008 UTC (11 years, 7 months ago) by gilbertke
File length: 140287 byte(s)
Diff to previous 63
fixed bug in routine to recognize delocalized bonds in kbond.c
Revision 63 - (view) (annotate) - [select for diffs]
Modified Wed Dec 3 03:46:32 2008 UTC (11 years, 7 months ago) by gilbertke
File length: 140290 byte(s)
Diff to previous 27
updated read_sdf type_mmx and first pass at using best practices
Revision 27 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 19:10:25 2008 UTC (12 years ago) by tjod
File length: 160547 byte(s)
Diff to previous 3
move mengine src to reflect new freemol directory structure

Revision 3 - (view) (annotate) - [select for diffs]
Added Mon Jun 9 21:38:26 2008 UTC (12 years, 1 month ago) by tjod
Original Path: trunk/smi23d/src/mengine/type_mmx.c
File length: 160547 byte(s)
test

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