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Revision 99 - Directory Listing
Modified Mon Jan 19 04:31:29 2009 UTC (10 years, 8 months ago) by wdelano
synchronized with trunk, less openmp lib/include
Revision 96 - Directory Listing
Modified Sat Jan 17 23:40:13 2009 UTC (10 years, 8 months ago) by wdelano
using last pre-openmp source version
Revision 95 - Directory Listing
Modified Sat Jan 17 23:38:50 2009 UTC (10 years, 8 months ago) by wdelano

Revision 94 - Directory Listing
Modified Sat Jan 17 23:36:47 2009 UTC (10 years, 8 months ago) by wdelano

Revision 93 - Directory Listing
Modified Sat Jan 17 23:24:55 2009 UTC (10 years, 8 months ago) by wdelano
branch created
Revision 90 - Directory Listing
Modified Fri Jan 16 21:55:34 2009 UTC (10 years, 8 months ago) by gilbertke
Original Path: trunk/src/mengine
code cleanup
Revision 89 - Directory Listing
Modified Thu Jan 15 14:13:58 2009 UTC (10 years, 8 months ago) by gilbertke
Original Path: trunk/src/mengine
resolved problem in read_sdf, removed omp pragma in ehal
Revision 88 - Directory Listing
Modified Thu Jan 15 02:54:42 2009 UTC (10 years, 8 months ago) by wdelano
Original Path: trunk/src/mengine
fixed spurious debug output
Revision 87 - Directory Listing
Modified Mon Jan 12 17:11:11 2009 UTC (10 years, 8 months ago) by gilbertke
Original Path: trunk/src/mengine
fixed corruption in mengine.c and bug in ehal.c
Revision 86 - Directory Listing
Modified Mon Jan 12 16:21:45 2009 UTC (10 years, 8 months ago) by gilbertke
Original Path: trunk/src/mengine
rewrote ehal to remove pow(x,y) function call
Revision 85 - Directory Listing
Modified Mon Jan 12 15:05:44 2009 UTC (10 years, 8 months ago) by gilbertke
Original Path: trunk/src/mengine
more cleanup and code removal
Revision 75 - Directory Listing
Modified Mon Dec 15 18:03:29 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
fixes in typeing to pass MMFF validation suite
Revision 68 - Directory Listing
Modified Wed Dec 10 15:37:34 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
fixed typing errors - mmff test suite a to c
Revision 67 - Directory Listing
Modified Fri Dec 5 14:18:02 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
added aromatic bonds in read_sdf removed TJO bailout
Revision 65 - Directory Listing
Modified Fri Dec 5 02:21:07 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
added call to type in rd_sdf, fixed problem in type_mmx
Revision 64 - Directory Listing
Modified Thu Dec 4 02:03:23 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
fixed bug in routine to recognize delocalized bonds in kbond.c
Revision 63 - Directory Listing
Modified Wed Dec 3 03:46:32 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
updated read_sdf type_mmx and first pass at using best practices
Revision 62 - Directory Listing
Modified Tue Dec 2 07:28:56 2008 UTC (10 years, 9 months ago) by wdelano
Original Path: trunk/src/mengine
fixed typos
Revision 61 - Directory Listing
Modified Mon Dec 1 22:23:40 2008 UTC (10 years, 9 months ago) by wdelano
Original Path: trunk/src/mengine
minor
Revision 60 - Directory Listing
Modified Mon Dec 1 22:21:53 2008 UTC (10 years, 9 months ago) by wdelano
Original Path: trunk/src/mengine
minor change
Revision 59 - Directory Listing
Modified Mon Dec 1 22:17:35 2008 UTC (10 years, 9 months ago) by gilbertke
Original Path: trunk/src/mengine
deleting old h files
Revision 58 - Directory Listing
Modified Mon Dec 1 06:44:59 2008 UTC (10 years, 9 months ago) by wdelano
Original Path: trunk/src/mengine
code merge 20081130
Revision 48 - Directory Listing
Modified Thu Jul 31 16:34:52 2008 UTC (11 years, 1 month ago) by tjod
Original Path: trunk/src/mengine
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

Revision 47 - Directory Listing
Modified Mon Jul 28 20:16:38 2008 UTC (11 years, 1 month ago) by wdelano
Original Path: trunk/src/mengine
install licenses too
Revision 43 - Directory Listing
Modified Mon Jul 28 19:54:19 2008 UTC (11 years, 1 month ago) by wdelano
Original Path: trunk/src/mengine
add mengine license file
Revision 35 - Directory Listing
Modified Fri Jul 25 20:49:28 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
tweak installation scripts

Revision 34 - Directory Listing
Modified Wed Jul 23 19:12:47 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
remove include malloc.h for osx compatibility

Revision 33 - Directory Listing
Modified Wed Jul 23 01:04:58 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
Don't write_sdf when missing parameters or other errors

Revision 32 - Directory Listing
Modified Fri Jul 18 18:50:15 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
correct python script to use mengine.exe

Revision 31 - Directory Listing
Modified Fri Jul 18 18:47:27 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
When aromatic bonds are encountered generate error on stderr and do not output sdf file.

Revision 29 - Directory Listing
Modified Tue Jul 8 19:22:35 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
add files for configure and make

Revision 27 - Directory Listing
Added Tue Jul 8 19:10:25 2008 UTC (11 years, 2 months ago) by tjod
Original Path: trunk/src/mengine
move mengine src to reflect new freemol directory structure