Greg Landrum
e37296d7c7
post review
2015-11-14 08:08:14 +01:00
Brian Kelley
633ac22b51
Silences unused params and casting issues
2015-10-18 21:16:17 -04:00
Brian Kelley
54311dff9c
Suppresses warnings in tests
2015-10-18 16:09:58 -04:00
Brian Kelley
5abca9473c
Moves -1 magic number into const unsigned int (warning suppression)
2015-10-18 16:09:05 -04:00
Brian Kelley
daa7e62258
Fixes signed conversion issues (use rdcast)
2015-10-18 15:16:38 -04:00
Brian Kelley
5f59333a56
Silences unused parameters
2015-10-18 14:02:29 -04:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Brian Kelley
a146c3826a
Remove unused variables/functions and register keyword
2015-10-18 10:01:00 -04:00
Alexander Savelyev
11105660c8
fmcs: fixes #631 with chiralirty
2015-10-07 14:40:31 +03:00
Greg Landrum
f724a477db
test the problem
2015-10-03 07:55:12 +02:00
Greg Landrum
e6414e772a
release the GIL before MCS
2015-08-28 15:59:33 +02:00
Greg Landrum
56d1e78b3b
cleanup the python->C++ call; add support for the seed argument; add a test for the seed argument
2015-08-25 14:40:24 +02:00
Alexander Savelyev
e331a57791
fmcs: implement adding an initial seed structure
2015-08-25 14:21:04 +03:00
Greg Landrum
ab5224a449
Merge branch 'mol_hash_and_fmcs_Feb2015'
...
Fixes #481
2015-04-18 06:13:09 +02:00
Alexander Savelyev
5fc0e5fd1d
fmcs: add default parameters for AtomCompare and BondCompare
2015-04-17 18:27:54 +03:00
Alexander Savelyev
654ae2b682
issue #481 was fixed
2015-04-17 18:27:26 +03:00
Riccardo Vianello
72576ba4e1
install missing Graph.h header file
2015-04-12 17:43:42 +02:00
Alexander Savelyev
b0177a4ea1
restore java and python wrappers. New parameter (matchChiralTag) was added. New function findFMCS_P() receives json parameters
2015-04-10 16:24:58 +03:00
Alexander Savelyev
ec6ecdd3bc
request notes were fixed. chirality algorithm was slighlty improved
2015-04-06 19:53:19 +03:00
Alexander Savelyev
c6be709dad
fix fmcs comparator functions
2015-03-30 18:26:48 +03:00
Alexander Savelyev
dc208b0829
chirality flag was implemented for fmcs() function
2015-03-30 18:17:57 +03:00
Greg Landrum
7c26af1358
remove an overloading ambiguity
2015-02-17 06:29:48 +01:00
Greg Landrum
403c83a73e
Add initial (not yet complete) support for parsing JSON to MCS parameters.
...
Make it explicit that the MCSParameters argument to findMCS is optional
2015-02-17 04:13:49 +01:00
Brian Kelley
95a92282d1
Dictionary access is saniztized and optimized.
...
o rdkit gains a RDKit::common_properties namespace that contains common string value properties
o Dict.h and below gain getPropIfPresent that attempts to retrieve a property and returns
true/false on success or failure. This is used to optimize access.
o rdkit learns how to pass property keys by reference, not value.
A new namespace has been added to RDKit, common_properties
that contains the std::string values for commonly used
properties. This helps to avoid typos in string values
but also avoids a creation of std::strings from character
values. All accessors (has/get/clear and getPropIfPresent) now pass
the key by reference.
Additionally, getPropIfPresent removes the double lookup
of hasProp/getProp which can be a significant speedup
in the smiles and smarts parsers (10-20%)
2015-01-15 12:23:29 -05:00
Greg Landrum
3c529cdca0
add a test of running FMCS multi-threaded mode
2014-12-17 06:18:37 +01:00
Greg Landrum
7cb35fd5a4
Fixes #397
2014-12-09 06:39:33 +01:00
Greg Landrum
85a631466a
disable building of FMCSTest, which only works on a few systems, and remove a bunch of compiler warnings for when it is built
2014-11-03 13:47:46 +01:00
Alexander Savelyev
cece0acaba
fmcs: use the zero bond type instead of other
2014-10-30 17:07:28 +03:00
Greg Landrum
1d48ff888f
get the windows build working again
2014-09-30 04:20:27 +01:00
Greg Landrum
484d89ffc8
remove some compile problems
2014-08-24 16:32:59 +02:00
Greg Landrum
0480778575
add some docs
2014-08-24 07:01:41 +02:00
Greg Landrum
ec4980a14a
disable two very long running tests
2014-08-15 04:45:41 +02:00
Alexander Savelyev
51e886d89d
fmcs cosmetic changes. code clean-up. unit tests
2014-08-14 22:11:44 +04:00
Greg Landrum
a02b7227f3
support the matchValences argument from python
2014-08-09 07:12:46 +02:00
Greg Landrum
4c1c5498f9
remove some compiler warnings; possible minor optimization
2014-08-09 07:12:24 +02:00
Greg Landrum
7a2687e0c1
reformat code
2014-07-22 03:34:19 +02:00
Greg Landrum
1f53093b41
add a test for any atom matches
2014-07-07 12:41:21 +02:00
Greg Landrum
0ddfa00147
update to assertEqual (no reason to dig the python3 hole any deeper
2014-07-01 06:20:21 +02:00
Greg Landrum
f4da8d91d8
support completeRingsOnly and ringMatchesRingOnly from Python
2014-07-01 06:19:40 +02:00
Greg Landrum
c9b91cd744
code formatting changes (indentation and untabify)
2014-07-01 05:48:51 +02:00
Greg Landrum
38d9f00f84
merge
2014-06-28 15:02:52 +02:00
Greg Landrum
150c963630
fix a build problem
2014-06-28 15:01:13 +02:00
Greg Landrum
d4fc8d6d18
typo fix
2014-06-27 08:46:27 +02:00
Greg Landrum
2389ab4859
Merge remote-tracking branch 'origin/fmcs_port_21Feb2014' into fmcs_port_21Feb2014
2014-06-27 08:03:54 +02:00
Alexander Savelyev
21b2ea4a68
improve prune() heuristic. the search speed was increased. mem leaks fixed
2014-06-26 19:05:55 +04:00
Greg Landrum
8905d71f7f
Merge remote-tracking branch 'origin/fmcs_port_21Feb2014' into fmcs_port_21Feb2014
2014-06-20 14:06:38 +02:00
Alexander Savelyev
f9245ec8ac
fix multiple atoms and bonds SMARTS for anyCompare
2014-06-20 13:31:12 +04:00
Greg Landrum
d5bb6b2d70
add isotope match test
2014-06-12 02:07:58 -04:00
Greg Landrum
c67b71a4f6
stop matching SMARTS
2014-06-11 11:42:00 -04:00
Greg Landrum
189de60e45
get build working on the mac and python tests running
2014-06-11 11:04:54 -04:00
