Paolo Tosco
7f71c7033d
- made the ResonanceMolSupplier really lazy, i.e. resonance structure
...
enumeration is only carried out when the user asks for a structure
or when the user explicitly request that calling the enumerate()
member function. This makes object creation fast and enables
calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx()
member function without incurring in the cost of necessarily
enumerating resonance structures
- fixed some int/unsigned int inconsistencies
- now bonds and atoms with do not belong to conjugated groups
get a -1 index
- added a few Python wrappers
- added a few tests
- removed unused variables from Code/GraphMol/ForceFieldHelpers/MMFF/Builder.cpp
- fixed ResonanceMolSupplier Java wrappers which were really broken
2015-11-03 14:57:56 +00:00
Paolo Tosco
ffa524c87b
- added SWIG Java wrappers for ResonanceMolSupplier and
...
getResonanceSubstructMatches()
- added a few tests
2015-11-02 22:45:41 +00:00
Brian Kelley
12d562399a
Merge branch 'master' into fix/const-string-ref
2015-10-13 07:08:00 -04:00
Greg Landrum
1aec53181d
add Int_List to SWIG wrappers
2015-10-12 07:34:57 +02:00
Greg Landrum
2cb414e639
Merge pull request #612 from bp-kelley/dev/filter-catalog-java-wrapper
...
Dev/filter catalog java wrapper
2015-09-26 05:38:49 -04:00
Brian Kelley
6ebbeb3bd3
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
Brian Kelley
fe3bbb8944
Merge branch 'dev/filter-catalog-java-wrapper' of https://github.com/bp-kelley/rdkit into dev/filter-catalog-java-wrapper
2015-09-24 11:11:25 -04:00
Brian Kelley
73e1790383
Add boost root for running java tests
2015-09-24 11:10:46 -04:00
Brian Kelley
0d75ecf847
Fix Boost_Serialization dependencies ordering - link as late as possible.
...
Uses Greg's patch.
Issue: this links boost_serialization dynamically. This may make
it harder to distribute Knime nodes since we will now have
to distribute boost_serialization.so/.dylib.
2015-09-11 14:01:12 +00:00
Brian Kelley
efc18e9aa5
So many languages, so many comment styles
2015-09-10 21:58:15 +00:00
Brian Kelley
a82cda21a9
Link boost statically
2015-09-10 16:01:18 -04:00
Brian Kelley
8a66860d74
Updated docs
2015-09-10 11:34:41 -04:00
Brian Kelley
2d9a1c6791
Use class based Deserialize method
2015-09-10 08:18:24 -04:00
Brian Kelley
d16df573a8
Fix Serialize/Deserialze
2015-09-10 08:01:37 -04:00
Brian Kelley
5f62a5f62f
Properly use shared_ptrs
2015-09-09 16:49:08 -04:00
Brian Kelley
d03656c56e
Add getMatches interface
2015-09-09 10:54:03 -04:00
Greg Landrum
f844c7348a
SWIG wrappers now require cmake 2.8 instead of 2.6
2015-09-04 10:35:27 +02:00
Gianluca Sforna
0edca4dac8
use system's junit when available
2015-09-04 10:17:21 +02:00
Brian Kelley
8ccb583dc0
Add serialization check
2015-09-04 09:11:19 +02:00
Brian Kelley
84c8e7df32
Add initial version of swig wrapper
2015-09-03 16:35:23 +02:00
Brian Kelley
7240f92ab5
Add First pass at Java FilterCatalog wrapper
2015-09-03 14:55:06 +02:00
Greg Landrum
96e86036fe
add basic java tests
2015-08-23 06:57:43 +02:00
Greg Landrum
895668e610
changes to the SWIG wrappers to get them working on windows
2015-04-15 05:32:06 +01:00
Greg Landrum
d778060bcf
Merge branch 'master' into mol_hash_and_fmcs_Feb2015
2015-04-11 06:44:22 +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
Nadine Schneider
5d963846b8
merge
2015-04-10 09:44:18 +02:00
Greg Landrum
2cad2e05aa
update expected results in java
2015-04-10 09:29:26 +02:00
Riccardo Vianello
7479059777
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 23:06:50 +01:00
Riccardo Vianello
e6a1327822
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 21:40:40 +01:00
Greg Landrum
c1704daccd
support supplying highlight radii
2015-03-04 07:21:03 +01:00
Greg Landrum
5998919b0b
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2015-02-11 13:46:20 +01:00
Greg Landrum
250ebffee5
cleanup the SWIG wrappers for the MolDraw2D a bit
2015-02-08 05:34:44 +01:00
Greg Landrum
c3751181b1
add a couple SVG tests to the java wrappers
2015-02-06 03:21:04 +01:00
Greg Landrum
f2e261c2f6
add internal stringstream support to MolDraw2DSVG
2015-02-06 03:15:24 +01:00
Greg Landrum
d4c0991cc2
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2015-02-04 08:02:42 +01:00
Greg Landrum
a5548e6e26
initial support for an explicit MolDraw2DSVG object; bring the csharp wrappers somewhat up-to-date
2015-02-04 07:16:30 +01:00
Greg Landrum
6d7b2b0914
merge with master
2015-01-22 06:30:51 -05:00
Greg Landrum
9e8c4b24ba
Merge pull request #412 from rdkit/new_drawing_Jan2015
...
New C++ drawing code
2015-01-20 02:37:03 -05:00
Greg Landrum
99a0a6dc79
add java tests
2015-01-19 23:17:32 +01:00
Greg Landrum
cddaf519cd
switch to using MolDraw2D in the java wrapper
2015-01-13 07:20:13 +01:00
Greg Landrum
bc96ccdf1b
Merge with master
2014-12-21 07:36:24 +01:00
Greg Landrum
7cb35fd5a4
Fixes #397
2014-12-09 06:39:33 +01:00
Greg Landrum
7fb24da423
merge with master
2014-09-21 21:06:40 +02:00
Riccardo Vianello
95f60d21bc
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Greg Landrum
5d6b636b07
Merge branch 'master' into NewCanonicalization_24July2014
2014-08-24 10:46:22 +02:00
Greg Landrum
23c56924fc
Merge branch 'master' into fmcs_port_21Feb2014
2014-08-24 06:27:59 +02:00
Greg Landrum
326fdc0463
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2014-08-21 05:08:56 +02:00
Schneider
8aac978f1b
ChemReactions: Extented functionality of chemical reactions
...
- Module to generate reaction fingerprints: structural FP for screening,
difference FP for similarity search
- Add some utility functions to simplify handling of reactions
- Add new functionality to include agents in the reactions, some adaptions
to parsers and writers had to be done
- Supports intra-bond breaks in products now
- Molecules with rxn role (atom property) can be parse as reaction now
2014-08-19 13:08:11 +02:00
Greg Landrum
55ad544dde
first pass at FMCS in the java wrappers, including a basic test. this is nowhere near done
2014-08-10 08:00:37 +02:00
Greg Landrum
c8582645b2
Merge branch 'master' into fmcs_port_21Feb2014
2014-08-10 07:29:09 +02:00
