* Speed up GraphMol/Chirality.cpp/iterateCIPRanks
The changes in this patch increases throughput of `iterateCIPRanks` by
about 61.8%. This patch consists of many changes that all combine to
contribute to the performance gains, and these are the major changes:
* Introduce Bond.getTwiceBondType to avoid floating point operations in
`floor(2*bond->getBondTypeAsDouble() + .1)`
* In RDGeneral/Ranking.h/rankVect, just store the last index (instead of
the last vector) and avoid creating a copy at the current index.
* In GraphMol/Chirality.cpp/iterateCIPRanks, reserve more capacity ahead
of time.
* In GraphMol/Chirality.cpp/iterateCIPRanks, avoid materializing
localEntry and then copying; instead, track the data to be added in a
`counts` vector and a `updatedNbrIdxs` vector.
In GraphMol/Chirality.cpp/iterateCIPRanks, we also make several
micro-optimizations that were individually measured to give a small
performance improvement.
* Chirality.cpp/iterateCIPRanks: avoid materializing allIndices vec
* misc cleanup
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke
* fix problem on windows
* backup
* output bond stereoAtoms in debugMol()
* stop removing STEREOCIS/STEREOTRANS markers in setDoubleBondNeighborDirections()
* Re-establish bond dirs in reaction products.
* test all that
(the first set of tests, should do more)
* cleanups
* add SetDoubleBondNeighborDirections() to python API and test it
* add more tests
* changes in response to review
* add another c++ test, fix the java tests
* first round of cleanups based on PVS-studio suggestions
* a couple more
* a few more cleanups
* another round of cleanups
* undo one of those cleanups
we want the integer rounding behavior here
* add a comment to make that clear
* Fix for filter catalog PRECONDITION redundancy
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers
* Actually delete atoms and bonds...
* RWMol::clear now calls destroy to handle atom/bond deletion
* Changes broken Atom lookup for windows/gcc
* Adds tests for running with valgrind
* Adds test designed for valgrind and molecule deletions
* Removes RNG, actually tests bond deletions
* update swig wrappers
* deal with most recent changes on the main branch
* Fixes atom documentation
* Fixes#1461
This is a complicated one. Basically URANGE_CHECK when
used on unsigned integers has a problem when the size of
the range it’s checking is 0. The standard operations is
to check
URANGE(num, size-1)
Which (for unsigned integers) obviously rolls over.
This fixes all usage cases to be
URANGE(num+1, size)
And fixes the bugs found. (addBond and the mmff tests)
* Fixes#1461 - Updates URANGE_CHECK to be 0<=x<hi
* add cis and trans to bond stereo
* compiles, does not work
* tests all pass
* Whitespace cleanup to recent changes.
* C++ test case for Bond::setStereo using Bond::STEREOCIS and Bond::STEREOTRANS
* Adding a PRECONDITION to Bond::setStereo to make sure the stereo atoms
are already specified if CIS or TRANS is being specified.
E/Z is technically defined by the topology of the molecule so the
stereo atoms are redundant (easier to understand and use!), but
ultimately redundant with the graph. However, CIS and TRANS is _only_
defined in this usage as the orientation of the atoms in the
getStereoAtoms vector.
* Exposing Bond::setStereo to Python and adding test cases to make sure
it can be used to set CIS/TRANS stereochemistry.
* verify substructure matching works
* Adding Bond::setStereoAtoms to C++ Bond class.
This allows setting the atoms to be considered for CIS or TRANS
directly without a much more costly determination of ranking that E/Z
requires.
* Wrap Bond::SetStereoAtoms into python with a new type of test case.
* docs
* Adds RDAny (smaller generic holder) Updates all used dictionaries
This is an API compliant version of the current rdany system,
but uses a lot less memory in practice.
* Removes code duplication
* Converts CHECK_INVARIANT to TEST_ASSERT
* Fixes DoubleTag issue
* Adds Bool to DoubleMagic implementation
* Removes reference to property pickler
