Greg Landrum
|
ded960cc68
|
update expected test results
|
2010-11-22 10:44:22 +00:00 |
|
Greg Landrum
|
e2991154ea
|
further SSS updates; switch to using the RDKit fingerprint for similarity;
tests need updating still;
ensure c++ use;
|
2010-11-22 07:16:24 +00:00 |
|
Greg Landrum
|
c07c7220c7
|
more tuning of the substruct fingerprint
|
2010-11-22 04:12:00 +00:00 |
|
Greg Landrum
|
3919490b0e
|
update to include the inring flag by default
|
2010-11-21 05:21:53 +00:00 |
|
Greg Landrum
|
9301733e6c
|
another round of query fingerprint improvement
|
2010-11-20 15:23:42 +00:00 |
|
Greg Landrum
|
7fcea91f8b
|
be more permissive about including bits in the fp
|
2010-11-16 05:30:11 +00:00 |
|
Greg Landrum
|
d2567cdd1f
|
initial pass at getting this working
|
2010-11-04 06:06:39 +00:00 |
|
Greg Landrum
|
6a49d4998d
|
add is_valid_smiles() function to cartridge
|
2010-11-02 06:34:17 +00:00 |
|
Greg Landrum
|
241f21f1ab
|
support validateReaction; support generation of 2d depictions
|
2010-10-30 05:13:40 +00:00 |
|
Greg Landrum
|
c95a6c33f1
|
verify the reaction error handling
|
2010-10-07 04:52:03 +00:00 |
|
Greg Landrum
|
95a3a03810
|
trap errors while building reactions and return nulls, like with molecules
|
2010-10-07 04:32:49 +00:00 |
|
Greg Landrum
|
2353d55b68
|
add static libraries for mac and linux;
use those for the SWIG wrappers.
this configuration needs work before it will work on windows
|
2010-10-06 07:24:33 +00:00 |
|
Greg Landrum
|
578b437d89
|
update readme
|
2010-10-06 04:27:51 +00:00 |
|
Greg Landrum
|
b5c981cfcc
|
support reaction pickling and ReactionToSmarts
|
2010-10-06 04:06:11 +00:00 |
|
Greg Landrum
|
4f85b08c23
|
get pickling working properly
|
2010-10-04 04:52:15 +00:00 |
|
Greg Landrum
|
0b0a033a8f
|
missed an 8.4 backwards compatibility piece
|
2010-09-30 03:51:08 +00:00 |
|
Greg Landrum
|
78c28df146
|
version name reordering
|
2010-09-29 04:08:09 +00:00 |
|
Greg Landrum
|
b993f89afe
|
remove the bjam-based build system
|
2010-09-27 03:54:07 +00:00 |
|
Greg Landrum
|
f3fbef45c5
|
update copyright statements
|
2010-09-26 17:04:37 +00:00 |
|
Greg Landrum
|
fe7d65d58d
|
remove older version
|
2010-09-26 16:06:17 +00:00 |
|
Greg Landrum
|
5cc9d6ddeb
|
fixes and tests for two isotope-related problems:
1) issue 3073163
2) incorrect calculation of AMW with isotopes present
|
2010-09-22 13:26:30 +00:00 |
|
Greg Landrum
|
34c075401c
|
get this building against postgres v9. Note that there is still a problem with extra spaces in the headers of output when running the props regression. This does not seem like a showstopper. ;-)
|
2010-09-21 06:17:39 +00:00 |
|
Greg Landrum
|
60894f6e22
|
make assignRadicals visible to client code
|
2010-09-20 02:09:24 +00:00 |
|
Greg Landrum
|
bbe21ad0b6
|
get this building on the mac
|
2010-09-19 15:04:06 +00:00 |
|
Greg Landrum
|
116c036c07
|
doc updates for writers to indicate that "-" writes to stdout;
rename computedProps property to __computedProps
|
2010-09-19 13:13:10 +00:00 |
|
Greg Landrum
|
ff7d14f692
|
include ring-membership by default in the morgan fps
|
2010-09-15 05:59:27 +00:00 |
|
Greg Landrum
|
f86fb35d13
|
update for new build layout
|
2010-09-15 05:39:24 +00:00 |
|
Greg Landrum
|
93e37569d0
|
install the hash subdir in the correct location
|
2010-09-14 03:21:39 +00:00 |
|
Greg Landrum
|
4db8233db6
|
sync with trunk
|
2010-09-10 05:12:41 +00:00 |
|
Greg Landrum
|
f54a9cb385
|
removed AtomProps and BondProps
|
2010-09-10 04:32:20 +00:00 |
|
Greg Landrum
|
d3ab5f6859
|
update to match lfp changes again
|
2010-09-09 04:43:23 +00:00 |
|
Greg Landrum
|
052ec66542
|
cleanups:
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
|
2010-09-08 04:25:57 +00:00 |
|
Greg Landrum
|
7d5e4fe99c
|
remove version numbers from windows libraries
|
2010-09-08 04:11:26 +00:00 |
|
Greg Landrum
|
1eacf5d26a
|
merge in a change from the trunk to allow this to build on windows more easily
|
2010-09-07 18:27:04 +00:00 |
|
Greg Landrum
|
514b59e12f
|
remove duped function
|
2010-09-07 05:02:37 +00:00 |
|
Greg Landrum
|
f1e3969bb9
|
add a few missing header files
|
2010-09-07 04:20:34 +00:00 |
|
Greg Landrum
|
cb6cdb99b3
|
merge in a set of changes from Riccardo V. to install .h files as well;
this needs more testing.
|
2010-09-04 14:07:22 +00:00 |
|
Greg Landrum
|
6e31713dd9
|
correct handling of chirality and make it optional (now by default disabled);
allow bond order to be ignored
|
2010-09-04 05:54:27 +00:00 |
|
Greg Landrum
|
bc78908f1f
|
update feature defns and make them more readable
|
2010-09-03 11:12:32 +00:00 |
|
Greg Landrum
|
a25f17a45c
|
add fcfp-like invariants for the morgan fingerprinter
|
2010-09-02 06:00:17 +00:00 |
|
Greg Landrum
|
e7eb09057d
|
fix a typo in the Crippen parameters (thanks to C. Kramer for pointing this out)
|
2010-08-31 14:59:36 +00:00 |
|
Greg Landrum
|
ffa34bc886
|
plug some more memory leaks
|
2010-08-31 05:40:58 +00:00 |
|
Greg Landrum
|
8bbf2eb476
|
temporarily turn off python wrappers;
add topological torsions and atom pairs;
try (at least) to get the dependencies done better
|
2010-08-30 19:57:50 +00:00 |
|
Greg Landrum
|
0b94555f88
|
fix (and test) potential crashing bug
with use of close() in SDWriters
|
2010-08-30 05:00:58 +00:00 |
|
Greg Landrum
|
bcd141432f
|
generalize the tests
|
2010-08-28 14:16:26 +00:00 |
|
Greg Landrum
|
4b78f97572
|
add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN()
support path-based (i.e. non-branched fingerprints)
|
2010-08-21 00:20:18 +00:00 |
|
Greg Landrum
|
b988fb9669
|
support changing the bond length in depictions
|
2010-08-21 00:17:59 +00:00 |
|
Greg Landrum
|
0ce95829a5
|
cleanup deprecated args
|
2010-08-21 00:16:55 +00:00 |
|
Greg Landrum
|
18a8be8538
|
add isMoleculeReactantOfReaction() and isMoleculeProductOfReaction() convenience functions
|
2010-08-21 00:16:02 +00:00 |
|
Greg Landrum
|
9f24673cbe
|
add some sfp operations: add and substract
|
2010-08-18 18:11:42 +00:00 |
|