2 Commits

Author SHA1 Message Date
Ric
8176f5c962 Fail CI builds on compiler warnings + some fixes (#6675)
* enable Werror on Mac and Linux

* do not fail on boost multiprecision pessimizing move

* fix eigen array_bounds warning

* Fix unused arg in Rascal MCS

* fix range-loop-construct warning in Rascal MCES

* fix sign mismatched comparison

* drop unused lambda capture

* allow FMCS timeout test more time under Debug (not a warning!)

* fix fwd declaration of struct RascalClusterOptions

* fix deallocator mismatch

* fix two minor leaks

* fix a real leak

* more minor leaks

* fix another real leak, plus some potential ones

* fix std::move preventing copy ellision

* allow longer run time for debug builds

* make maxBondMatchPairs and getLargestFragSize unsigned int

* make snake case camel case

* update to current master, fix new warnings

* update again and more fixes

* add #include <optional>

* fix char array deallocation

* update and fixes in Marvin writer

* unsigned int

* more copy ellision fixes

* more copy ellision fixes, and typos

* and some more
2023-09-02 04:38:45 +02:00
Greg Landrum
e944b8e9cb Add support for generalized substructure searching (#6443)
* bring over XQMol.h

* bring XQMol over for a separate PR

* backup... need to move these files

* refactor

* substruct

* oops

* testing basics

* basic tests

* more test

* more testing

* add empty() method to MolBundle

* easy creation of ExtendedQueryMols

* SRU test

* reorg

* the MolEnumerator should clear out residual reaction properties

* support to/from JSON

* cleanup

* first past at python wrappers
put the new code in a namespace

* less stupid names
more tests

* undo some unnecessary changes

* remove compiler warning

* release GIL during hasSubstructMatch too

* support adjustQueryProperties

* support toggling which operations apply

Fix the tautomer tests to include a molecule which actually requires the tautomer matching
2023-06-22 10:54:35 +02:00