Brian Kelley
75096ac33c
[WIP] property custom handlers ( #2293 )
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Allow custom type-handlers in the RDProps interface
2019-03-28 17:21:00 +01:00
Ric
6224a42516
Build warnings revisited ( #2318 )
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* unused vars in bison parser cleanup
* initialization order in TopologicalTorsionGenerator
* unused params in SLN bison
* sln flex unused params
* throwing destructor in TDTWriter
* signed comparison in substructmethods
* unused input param in smiles/smarts bison
* unused ms param in sln bison
* signed comparison in FingerprintGenerator
* store return of fscanf in StructCheckerOptions
* unreferenced var in catch
* uninitialized value in FileParserUtils
* avoid override overload warning in MolDraw2DSVG
* non-final overrides in Validate.h
* unused static var in Avalon
* unused vars in catch blocks
* make AvalonTools avalonSimilarityBits & avalonSSSBits const int
* assert fscanf result in StructCheckerOptions
2019-03-08 16:42:54 +01:00
Ric
91008ff11d
Address compile warnings & trivial improvements ( #2097 )
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* Address compile warnings & trivial improvements
* revert unwanted initializers; use RDUNUSED_PARAM for unused params
* revert fix in testRDFcustom; marked with 'TO DO' comment
2018-10-12 06:39:32 -04:00
Paolo Tosco
f7c888844d
moved test.h from RDBoost to RDGeneral for consistency with export.h ( #2074 )
2018-10-11 17:35:23 -04:00
Greg Landrum
6782634bf8
Part of a fix for #1993 ( #1994 )
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* add an additional equality test to testDatastructs
(can never have too many tests!)
* automatically run assignStereochemistry() for chiral fingerprints
This currently runs for the three FP types that support chirality: MFP, AP, and TT
2018-08-12 17:04:01 -04:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
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* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
915cf08faa
run clang-format with c++-11 style over that
2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
c0a820fb87
tversky basics work; still need better testing at the FPB level
2016-01-18 10:15:05 +01:00
Greg Landrum
7c0d4bdd89
add bitmap version of AllProbeBitsMatch()
2016-01-12 12:09:55 +01:00
Greg Landrum
dea28eb2fc
add tests for the bitmap bitops
2016-01-12 12:09:54 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
54311dff9c
Suppresses warnings in tests
2015-10-18 16:09:58 -04:00
Riccardo Vianello
7c346d7c2e
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 22:31:48 +01:00
Schneider
3af5ba223c
ExplicitBitVect: Add +operator to concatenate two ExplicitBitVects
2014-08-19 12:59:50 +02:00
Sereina Riniker
52ce73219e
explicit bitvect with all ones added
2014-04-07 12:54:20 +02:00
Greg Landrum
05840816cd
Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper.
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(contribution from Sereina Riniker)
2013-01-08 15:10:51 +00:00
Greg Landrum
3a3b582d28
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
Greg Landrum
c064c170a9
another attempt at an endian fix
2012-05-28 14:53:23 +00:00
Greg Landrum
a4304f95ab
an attempt to resolve the problem with serialization and endian-ness
2012-05-21 04:18:51 +00:00
Greg Landrum
2da097b95c
fix some edge cases with FPS text and binary text for fingerprints
2012-01-10 03:47:23 +00:00
Greg Landrum
b6300a86fe
support bit vects <-> byte strings
2012-01-08 06:12:47 +00:00
Greg Landrum
05bc49c452
support initializing from FPS text as well as creating it; add some tests
2011-12-20 05:24:06 +00:00
Greg Landrum
a574c1f017
add support for generating FPS-style hex strings
2011-12-18 14:20:00 +00:00
Greg Landrum
651edcd751
fix and tests issue 3295215
2011-04-30 03:15:46 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
20096c76a9
refactoring of the BitVect interface to make capitalization consistent
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w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
2010-05-30 15:15:46 +00:00
Greg Landrum
423433a3e4
support Tversky similarity for SparseIntVects
2009-06-18 14:37:03 +00:00
Greg Landrum
ba8454586b
initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring
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http://sourceforge.net/tracker/index.php?func=detail&aid=2015633&group_id=160139&atid=814653
2008-07-11 11:13:03 +00:00
Greg Landrum
013fbde5b6
finish cleaning up the base64 code and fixing a core leak; add a test as well
2008-07-09 06:46:26 +00:00
Greg Landrum
940a9733b9
add operator== and operator!= to BitVects
2008-06-16 07:09:13 +00:00
Greg Landrum
029e08d6b4
merge in the changes from the 64 bit port branch r703:717
2008-06-11 05:01:17 +00:00
Greg Landrum
62cf27be2a
this makes it build under windows
2008-04-25 03:36:31 +00:00
Greg Landrum
10faff5964
add "distance" support; some code cleanup
2008-04-24 09:04:50 +00:00
Greg Landrum
93834a90bd
remove support for the useAbs function;
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add bounds support on the dice metric
2007-10-05 15:35:11 +00:00
Greg Landrum
0ab0653c18
move DiceSimilarity code into c++
2007-10-04 03:34:06 +00:00
Greg Landrum
67f7dab587
fix a problem with __len__ in python (can't do it if we return a Long);
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wrap GetLength() instead;
add getNonzeroElements()
2007-09-28 03:45:03 +00:00
Greg Landrum
1fa8cd321b
add SparseIntVect in both c++ and Python
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This still needs windows testing.
2007-09-22 18:49:37 +00:00
Greg Landrum
37bf5f56f8
add operator+, operator-, operator+=, and operator -=
2007-03-17 06:55:53 +00:00
Greg Landrum
e66f08dc33
support operator& and operator|;
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some doc cleanups;
fix a problem in the copy ctor for DiscreteValueVect
2007-03-15 05:59:08 +00:00
Greg Landrum
f31ac073b5
add pickle support to the UniformGrid and DiscreteValueVect classes;
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This still needs to be checked on linux
2007-01-26 04:41:36 +00:00
Greg Landrum
5d03333c22
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
