* Adds C++ Enumeration Engine to the RDKit
* Adds Sanitization helpers, wrappers and tests
* Clang format
* Remove unused enumerationStateOnly flag
* Fixes docStrings to current API
* Adds doc strings
* Removes RGroupPosition, adds getPosition to EnumerationBase
* Fixes readability.
* Adds EnumerateLibraryBase::reset and getReaction
* Added getReagents method to EnumerateLibrary
* Make the tests have the same naming
* Need to save the initial state for resetting.
* Stupid case-insensitive file systems
* Moves ResetState to EnumerateLibraryBase
* Adds removeNonmatchingReagents helper
* Renames currentPosition to getPosition
* Adds Enumeration Toolkit tutorial
* Fixes Python3 serialization and enumerators
* Verified to run on python2 and 3
* Fixes integer issues on windows
* The number of enumeration should be unsigned.
* Adds deserialization constructor
* Moves boost_serialization to the end
* Deprecates Clone in favor of copy
* Update tests to use copy.copy not Clone
* Move RGROUPS and BBS into an EnumerationTypes namespace
* Make sure old pickles work
* Adds pickle for backwards compatibility
* Moves to uint64_t from size_t for public api
* Whups, accidentally used the binary archiver.
* Commits boost 1.55 serialization
* Makes serialization turnoffable Like Filter Catalog
* Fixes tests when serialization not available. Adds more enumeration strategy tests
* Fixes a syntax error on some versions of python
* Fixes sanitizeRxn to actually make proper RGroup atoms
* Updates SanitizeRXN python API
* Updates Enumeration API to a parameter class - fixes reagent removal
* Adds a mess of tests
* Change stats to return a string.
* Exposes EvenPairSamplingStrategy Stats to python
* Fixes a crash bug in SanitizeRxn
* Adds better testing of the even pair sampling
* Fixes namespace
* One more try to fix gcc
* Enum classes are c++11 and a microsoft extension.
* Fix typo
* Fixes np.median for python3
* Fixes atom iterators
* Adds virtual tags to derived virtual functions (for clarity)
* Fixes size comparison issues
* Adds doc string
* Small cleanup (has no effect since flags aren’t used)
* fixes crash bug on windows
* get the tests working on windows
* Updates tutorial
* Adds Glare implementation to Contrib
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%)
- 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
