Commit Graph

12 Commits

Author SHA1 Message Date
Brian Kelley
8fb99abc88 Fix/add patterns reset holders (#3033)
* Reset the mol and fp holders after calling AddPatterns

* Add test for seg fault
2020-03-25 06:36:00 +01:00
Brian Kelley
4c0a99f2ad Add multithreaded pattern/fp generator (#2973)
* Add threaded pattern generator to help speed up library creation

* Add size to FPHolderBase

* Add more complete python wrapper, fix leak in doctest

* Add basic usage test for addPatterns, fix I/O leak

* Add basic test for trusted smiles

* Actually add the new code

* Export addPatterns on windows

* Try fixing the cartridge build

* Change pattern_factory to PatternFactory

* Change boost::ref to std::ref
2020-03-04 09:41:03 -05:00
Brian Kelley
ecb8ecd8e9 Expose SubstructLibrary serialization stream (#2853)
* Exposes the stream interface for the substruct library

* Update SubstructLibraryWrap.cpp

* Adds docs

* Fix doctests

* Fixes another doc test

* More doc test fixes
2020-01-08 07:44:37 +01:00
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Brian Kelley
c3db12e097 Fixes #2830 (#2831)
* Fixes #2830

* Reenable tests

* Response to review

* Add more tests and C++ tests
2019-12-15 06:42:31 +01:00
Greg Landrum
24f1737839 Remove a bunch of Python2-related warts (#2315)
* remove all of the "from __future__" imports

* remove the first batch of rdkit.six imports/uses

* next step of rdkit.six removal

* removing xrange, range, and some maps

* next round of removals

* next round of cleanups

* fix inchi test

* last bits of "from rdkit.six" are gone

* and the last of the six stuff is gone

* strange importlib problem
2019-03-06 20:43:49 -05:00
Brian Kelley
57a891bff2 Add serialization to SubstructLibrary (#2295)
* WIP - Substruct Library Serialization

* Add serialization to SubstructLibrary

* Add SubstructLibraryDefs

This holds the definition of whether the substruct 
library is serializable

* Wrap serialization in python

* Remove .h file, add .h.in file

* Configure header file into source dir

* Use RDConfig.h to configure serialization

* Move serialization code to seperate header file

* Fixes for review comments

* Removes some code redundancy

* Make pickling mols less memory intensive

* Check if molholders come back as the right types
2019-03-02 16:31:40 +01:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - 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
1efa8e696e another clang-format run 2017-10-12 06:42:15 +02:00
Brian Kelley
90e9fd3459 Removes trailing spaces after \ to fix windows compilation errors (#1516) 2017-08-06 16:38:15 -04:00
Brian Kelley
d8722b1c64 First entry of the SubstructLibrary module (#1493)
* First entry of the SubstructLibrary module

* Switch to shared_ptrs for memory safety

* run clang-format and add a test

* only build when threadsafe_sss is enabled, only test when test_multithreaded is enabled

* Adds PRECONDITION

* Adds exceptions for out of range errors

* Changes getQueryBits to makeQueryBits for clarity

* Adds API point to add Binary and Smiles directly

* Replaces 0 with NULL for clarity.

* Removes debugging code.

* Makes endIdx non-inclusive

* Adds substruct searching options

* Adds preconditions

* Small documentation cleanup and removes a line of code.

* Add DataStructs library dependency

* Actually uses passed in parameters

* Adds TrustedSmiles/Binary inputs

* Adds more api testing options/trusted smiles and binary inputs

* Finalizes API adds docs and doctests

* Minor copyright fixes and such
2017-07-19 10:39:42 +02:00