Greg Landrum
4eecdaf3cf
get sqlite working on machines that also have pgsql
2007-05-12 05:36:34 +00:00
Greg Landrum
1f2aff8a3b
fixed a bug in the mathematical operators
...
this was sf.net issue 1716736:
http://sourceforge.net/tracker/index.php?func=detail&aid=1716736&group_id=160139&atid=814650
2007-05-10 19:39:04 +00:00
Greg Landrum
55021c70b7
add functions to get explanations of atom pairs and topological torsions
2007-05-08 04:21:22 +00:00
Greg Landrum
5f371f8c4d
added
2007-05-06 08:10:44 +00:00
Greg Landrum
47c222e3d5
clear up some compiler warnings
2007-05-04 04:59:30 +00:00
Greg Landrum
3f1988c150
update release notes
2007-04-27 17:02:07 +00:00
Greg Landrum
fac80c5aa6
doc updates getting ready for release
2007-04-27 16:09:20 +00:00
Greg Landrum
b176a0dc70
working towards a fix for Issue 1695221 ( http://sourceforge.net/tracker/index.php?func=detail&aid=1695221&group_id=160139&atid=814650 )
2007-04-27 05:21:23 +00:00
Greg Landrum
823f64f192
Issue 1702647 fix for TDTMolSupplier ( http://sourceforge.net/tracker/index.php?func=detail&aid=1702647&group_id=160139&atid=814650 )
2007-04-27 05:20:46 +00:00
Greg Landrum
bfc7a1ff20
Issue 1702647 fix for TDTMolSupplier ( http://sourceforge.net/tracker/index.php?func=detail&aid=1702647&group_id=160139&atid=814650 )
2007-04-27 05:20:24 +00:00
Greg Landrum
35204ea378
Issue 1702647 fix for TDTMolSupplier ( http://sourceforge.net/tracker/index.php?func=detail&aid=1702647&group_id=160139&atid=814650 )
2007-04-27 05:20:10 +00:00
Greg Landrum
27b9e4def8
update release notes
2007-04-25 04:45:33 +00:00
Greg Landrum
f9f4fb5e7e
Again, a collection of changes:
...
FingerprintMols.py: set this up so that it can be called without arguments
AlignDepict.py: doc updates
Torsions.py: support the IntVect datastruct used by Pairs.py
Pairs.py: fix a bug with the fpLen, error checking on fp sizes and returning BitVects
AllChem.py: import the reactions code, add convenience wrapper GenerateDepictionMatching3DStructure
2007-04-25 03:29:22 +00:00
Greg Landrum
969804d888
Added a lot of content. Much work still required.
2007-04-25 03:22:47 +00:00
Greg Landrum
e9e865d33f
some rather embarassing typos preventing a linux build were fixed
2007-04-24 17:50:18 +00:00
Greg Landrum
c3dc1fd914
These are mostly documentation changes. Exceptions are noted below.
...
Wrap/MolChemicalFeature.cpp: expose ClearCache() method.
RDCode.sln: fix a dependency
2007-04-24 04:24:22 +00:00
Greg Landrum
5817660a9d
added
2007-04-18 19:26:08 +00:00
Greg Landrum
7407f8cfc8
this is a partial fix for issue 1702647, TDTMolSuppliers still need to be tested and probably fixed
...
http://sourceforge.net/tracker/index.php?func=detail&aid=1702647&group_id=160139&atid=814650
2007-04-18 17:34:36 +00:00
Greg Landrum
54058ffe0f
just getting started here
2007-04-18 16:35:05 +00:00
Greg Landrum
faa97576f8
that stub shouldn't have been in there
2007-04-18 03:57:46 +00:00
Greg Landrum
6cd195ad0b
port over some changes made on Subshape branch (r179:218)
2007-04-18 03:47:40 +00:00
Greg Landrum
783f220443
removed extraneous printing
2007-04-18 03:35:44 +00:00
Greg Landrum
4fff15fedf
fixes (and tests) for sf.net bug 1694023 ( http://sourceforge.net/tracker/index.php?func=detail&aid=1694023&group_id=160139&atid=814650 )
2007-04-04 06:07:31 +00:00
Greg Landrum
46a9636b42
onbit counts in results of operator&, operator|, operator^, etc. were incorrect
2007-03-25 06:45:12 +00:00
Greg Landrum
0a80d8a9a2
support operator&=, operator|=, operator+=, and operator-= on UniformGrid3D objects (python and C++)
2007-03-24 14:55:29 +00:00
Greg Landrum
012654895a
remove a compile error
2007-03-24 05:43:42 +00:00
Greg Landrum
5587bc66a7
store an explicit member with the number of on bits; this enables some forthcoming optimizations
2007-03-24 05:43:22 +00:00
Greg Landrum
c643e7b2a4
start documenting changes for the next release (targetted for April)
2007-03-21 05:08:14 +00:00
Greg Landrum
9bd4c59606
substantial optimization of SD/mol file parsing;some reformattig
2007-03-20 21:06:37 +00:00
Greg Landrum
516132ba07
getStorage was declared but never defined
2007-03-19 05:28:39 +00:00
Greg Landrum
765561036d
update project files
2007-03-18 17:57:28 +00:00
Greg Landrum
820d450064
add operator+, operator-, operator+=, and operator -=
2007-03-17 06:59:47 +00:00
Greg Landrum
37bf5f56f8
add operator+, operator-, operator+=, and operator -=
2007-03-17 06:55:53 +00:00
Greg Landrum
8272de5b99
reformatting
2007-03-16 06:06:39 +00:00
Greg Landrum
e66f08dc33
support operator& and operator|;
...
some doc cleanups;
fix a problem in the copy ctor for DiscreteValueVect
2007-03-15 05:59:08 +00:00
Greg Landrum
a73711e854
batch dos2unix conversion; untabify
2007-03-14 04:46:26 +00:00
Santosh Putta
bc0958a6ad
test data for structure sampling and mimic 3D
2007-03-13 02:47:52 +00:00
Santosh Putta
5cf8958732
Functionality to sample rotatable bonds and bond flips at degree 4 nodes to either spread the drawing more or mimic a specified distance matrix
2007-03-13 02:46:15 +00:00
Greg Landrum
f9a734cf13
added
2007-03-07 06:40:28 +00:00
Greg Landrum
547f71ec7c
further work on the TPL reader/writer
2007-03-04 16:22:11 +00:00
Greg Landrum
804b3dbf88
TPL reading is now getting close to being done
2007-03-03 06:38:03 +00:00
Greg Landrum
3f8e053b31
again, just a backup commit;
2007-03-02 06:40:25 +00:00
Greg Landrum
9d6d55b523
just a backup commit; this isn't quite done yet
2007-03-02 06:21:59 +00:00
Greg Landrum
4006f25d58
fix isotope handling in SMILES
2007-02-28 17:51:17 +00:00
Greg Landrum
2c96cd54dd
fix and test SF.net issue 1670149
...
http://sourceforge.net/tracker/index.php?func=detail&aid=1670149&group_id=160139&atid=814650
2007-02-27 18:07:43 +00:00
Greg Landrum
8023683f96
the ChemReactions stuff was not being built properly on linux
2007-02-25 11:43:17 +00:00
Greg Landrum
80c76c59ac
merge in chemical reactions branch (r173:183)
2007-02-23 18:05:50 +00:00
Greg Landrum
3ec7b1404c
- Partial implementation (due to lack of testing) of a sqlite interface
...
- Fingerprints/FingerprintMols.py: Add FingerprintsFromPickles to complement the other interfaces.
- MoleculeDescriptors.py: a bit of robustification
2007-02-22 04:43:30 +00:00
Greg Landrum
e8161177ba
Robustification
2007-02-21 20:25:46 +00:00
Greg Landrum
2fecca7080
add MolCatalog dependency on windows
2007-02-20 17:16:27 +00:00
