Revision 64 - (view) (annotate) - [select for diffs]
Modified Thu Dec 4 02:03:23 2008 UTC (13 years, 5 months ago) by gilbertke
File length: 20816 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 (13 years, 5 months ago) by gilbertke
File length: 20793 byte(s)
Diff to previous 62

updated read_sdf type_mmx and first pass at using best practices

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Modified Tue Dec 2 07:28:56 2008 UTC (13 years, 5 months ago) by wdelano
File length: 13322 byte(s)
Diff to previous 58

fixed typos

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Modified Mon Dec 1 06:44:59 2008 UTC (13 years, 5 months ago) by wdelano
File length: 13323 byte(s)
Diff to previous 48

code merge 20081130

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Modified Thu Jul 31 16:34:52 2008 UTC (13 years, 9 months ago) by tjod
File length: 17096 byte(s)
Diff to previous 31

Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

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Modified Fri Jul 18 18:47:27 2008 UTC (13 years, 10 months ago) by tjod
File length: 17021 byte(s)
Diff to previous 27

When aromatic bonds are encountered generate error on stderr and do not output sdf file.

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Modified Tue Jul 8 19:10:25 2008 UTC (13 years, 10 months ago) by tjod
File length: 16985 byte(s)
Diff to previous 15

move mengine src to reflect new freemol directory structure

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Modified Thu Jun 19 00:26:16 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/read_sdf.c
File length: 16985 byte(s)
Diff to previous 3

Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files.  Makefile reflects change from gmmx to mengine.

Revision 3 - (view) (annotate) - [select for diffs]
Added Mon Jun 9 21:38:26 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/read_sdf.c
File length: 16878 byte(s)

test