Commit Graph

3 Commits

Author SHA1 Message Date
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
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