Commit Graph

17 Commits

Author SHA1 Message Date
Greg Landrum
4c2a580ad1 Fixes github #4311 (#4312)
* a bit of simple refactoring

* Fixes #4311

- adds getValenceContrib() to QueryBond
- adds hasBondTypeQuery() and hasComplexBondTypeQuery() to QueryOps namespace
- atoms with complex bond type queries now have explict and implicit valences of 0
- adds tests for the above

* add a test
2021-07-09 15:06:54 +02:00
Greg Landrum
ee5176a557 Enable storing queries in JSON (#4003)
* start refactor query pickling

* further query pickling refactoring

* bit of modernization

* partial implementation of query writing

* serialize recursive queries

* new tests

* support QueryAtom and QueryBond with null queries

* more query cleanup

* tests pass

* switch from std::variant to boost::variant

* update clang version for CI

* explicit instantiation of templates

* get dll builds working on windows

* optionally skip h counts on parsing; more query tests

* change in response to review

* changes in response to review
2021-05-04 06:37:24 +02:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* 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
2020-01-25 14:19:32 +01:00
Ric
01fbec33ff Removal of redundant wildcards in SMARTS (Null Atom/Bond Query combination) (#2595)
* add nullQuery algebra

* update tests

* add header to CMake file

* add ownership notice to docstrings

* rename functions

* remove mergeNullQSecond

* fix function name

* Add comment about SMARTS changed to release notes
2019-08-15 14:37:17 +02:00
Greg Landrum
d8c49e6dab Code cleanups from PVS/Studio (#2531)
* 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
2019-07-13 07:25:37 +02:00
Greg Landrum
ba12d98ad0 Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
* 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
2018-01-07 14:19:47 -05:00
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
Brian Kelley
2debdfde0d Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)
* 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
2016-05-29 17:04:21 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
34ab68ca2a introduce QueryBond::QueryMatch, as with QueryAtoms;
all tests passing;
performance tests still needed
2014-05-07 05:29:25 +02:00
Greg Landrum
9f4471f872 more on #204
A few other cleanups
2014-02-06 06:43:28 +01:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
9cabf87374 remove vflib from Jamfiles
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +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