Revision
107 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Sun Feb 22 16:04:49 2009 UTC
(12 years, 1 month ago)
by
gilbertke
File length: 20350 byte(s)
Diff to
previous 104
fixed read_sdf to use tabulator for electrostatics keyword, added read of dielectric constant
Revision
103 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Thu Feb 19 01:37:38 2009 UTC
(12 years, 1 month ago)
by
gilbertke
File length: 20064 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
(12 years, 2 months ago)
by
gilbertke
File length: 18880 byte(s)
Diff to
previous 90
combine rings and srings to eliminate duplication
Revision
89 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Thu Jan 15 14:13:58 2009 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 18635 byte(s)
Diff to
previous 88
resolved problem in read_sdf, removed omp pragma in ehal
Revision
68 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Wed Dec 10 15:37:34 2008 UTC
(12 years, 4 months ago)
by
gilbertke
File length: 18807 byte(s)
Diff to
previous 67
fixed typing errors - mmff test suite a to c
Revision
67 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Fri Dec 5 14:18:02 2008 UTC
(12 years, 4 months ago)
by
gilbertke
File length: 18756 byte(s)
Diff to
previous 65
added aromatic bonds in read_sdf removed TJO bailout
Revision
65 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Fri Dec 5 02:21:07 2008 UTC
(12 years, 4 months ago)
by
gilbertke
File length: 20857 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
(12 years, 4 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
(12 years, 4 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
Revision
48 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Thu Jul 31 16:34:52 2008 UTC
(12 years, 8 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
Revision
31 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Fri Jul 18 18:47:27 2008 UTC
(12 years, 8 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.
Revision
27 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Tue Jul 8 19:10:25 2008 UTC
(12 years, 9 months ago)
by
tjod
File length: 16985 byte(s)
Diff to
previous 15
move mengine src to reflect new freemol directory structure
Revision
15 -
(
view)
(
annotate)
-
[select for diffs]
Modified
Thu Jun 19 00:26:16 2008 UTC
(12 years, 9 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.