Revision
127 -
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Modified
Fri Jun 19 18:18:02 2009 UTC
(11 years, 8 months ago)
by
gilbertke
File length: 6039 byte(s)
Diff to
previous 119
ran mmff94.sdf test suite on latest code - fixed errors in rings.c
Revision
116 -
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Modified
Thu May 14 14:04:15 2009 UTC
(11 years, 9 months ago)
by
gilbertke
File length: 6031 byte(s)
Diff to
previous 113
added number of connections and total bond order to atom definition in preparation for AM1BCC code
Revision
103 -
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Modified
Thu Feb 19 01:37:38 2009 UTC
(12 years ago)
by
gilbertke
File length: 5496 byte(s)
Diff to
previous 89
major rewrite - removing global data, adding electrostatics tag to read_sdf
Revision
89 -
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Modified
Thu Jan 15 14:13:58 2009 UTC
(12 years, 1 month ago)
by
gilbertke
File length: 5903 byte(s)
Diff to
previous 87
resolved problem in read_sdf, removed omp pragma in ehal
Revision
87 -
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Modified
Mon Jan 12 17:11:11 2009 UTC
(12 years, 1 month ago)
by
gilbertke
File length: 5815 byte(s)
Diff to
previous 85
fixed corruption in mengine.c and bug in ehal.c
Revision
75 -
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Modified
Mon Dec 15 18:03:29 2008 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 9839 byte(s)
Diff to
previous 68
fixes in typeing to pass MMFF validation suite
Revision
68 -
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Modified
Wed Dec 10 15:37:34 2008 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 9947 byte(s)
Diff to
previous 67
fixed typing errors - mmff test suite a to c
Revision
67 -
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Modified
Fri Dec 5 14:18:02 2008 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 9849 byte(s)
Diff to
previous 65
added aromatic bonds in read_sdf removed TJO bailout
Revision
65 -
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Modified
Fri Dec 5 02:21:07 2008 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 9863 byte(s)
Diff to
previous 64
added call to type in rd_sdf, fixed problem in type_mmx
Revision
64 -
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Modified
Thu Dec 4 02:03:23 2008 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 9860 byte(s)
Diff to
previous 63
fixed bug in routine to recognize delocalized bonds in kbond.c
Revision
63 -
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Modified
Wed Dec 3 03:46:32 2008 UTC
(12 years, 2 months ago)
by
gilbertke
File length: 10930 byte(s)
Diff to
previous 58
updated read_sdf type_mmx and first pass at using best practices
Revision
48 -
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Modified
Thu Jul 31 16:34:52 2008 UTC
(12 years, 7 months ago)
by
tjod
File length: 14648 byte(s)
Diff to
previous 33
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements
Revision
33 -
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Modified
Wed Jul 23 01:04:58 2008 UTC
(12 years, 7 months ago)
by
tjod
File length: 14573 byte(s)
Diff to
previous 31
Don't write_sdf when missing parameters or other errors
Revision
31 -
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Modified
Fri Jul 18 18:47:27 2008 UTC
(12 years, 7 months ago)
by
tjod
File length: 14567 byte(s)
Diff to
previous 27
When aromatic bonds are encountered generate error on stderr and do not output sdf file.
Revision
27 -
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Modified
Tue Jul 8 19:10:25 2008 UTC
(12 years, 7 months ago)
by
tjod
File length: 14392 byte(s)
Diff to
previous 25
move mengine src to reflect new freemol directory structure
Revision
25 -
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Modified
Tue Jul 8 15:38:24 2008 UTC
(12 years, 7 months ago)
by
tjod
Original Path:
trunk/smi23d/src/mengine/gmmx_run.c
File length: 14392 byte(s)
Diff to
previous 20
Incoporate the parameter files mmff94.prm and mmxconst.prm
into the mengine code by turning them into header files.
Each line becomes a string array element that is parsed in
place of lines in the .prm files. The .prm files are no
longer needed, but are not deleted from the repository.
Revision
20 -
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Modified
Mon Jun 30 22:00:43 2008 UTC
(12 years, 8 months ago)
by
tjod
Original Path:
trunk/smi23d/src/mengine/gmmx_run.c
File length: 14385 byte(s)
Diff to
previous 16
Add -a switch to cause H atoms to be added, deleting existing ones.
With -a, mengine behaves as the original.
Formal charges are not always preserved, by the original or
the modified mengine with or without the -a switch.
It appears that negative charges are preserved (benzoic acid).
A positive charge on a N atom (an amine) is not preserved.
Charges are recognized in CHG records and in atom records.
Charges are output only in atom records.
Revision
15 -
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Modified
Thu Jun 19 00:26:16 2008 UTC
(12 years, 8 months ago)
by
tjod
Original Path:
trunk/smi23d/src/mengine/gmmx_run.c
File length: 14330 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.