4 Commits

Author SHA1 Message Date
Niels Maeder
db93262a3e Add safeSetattr to more params / options objects (#8842)
* add safeSetattr to varios params objects

* added safeSetattr to further params / options
2025-10-08 16:15:20 +02:00
Ricardo Rodriguez
0164ac7fae Fix some more mem errors in 2024.09.1 (#7899)
* fixes

* do not leak MolCatalogParams

* do not leak points on align failures

* give python ownership of pointers returned in getFingerprintsHelper

* clean up ScaffoldNetwork ptr if createNetworkHelper fails

* manage FF ptrs during construction

* wire in ownsBondInvGenerator in getMorganGenerator

* manage weights in rdMolAlign CalcRMS

* fix ownership of matches list/tuple in generateRmsdTransMatchPyTuple

* manage stream in createForwardSupplier during construction

* drop redundant Point3D allocations in GetUSRDistributionsFromPoints

* fix signed comparison mismatch
2024-10-10 16:08:50 +02:00
Paolo Tosco
5b584a9d88 Rename MolProcessing header (#7835)
* rename Code/GraphMol/MolProcessing/Processing.h to Code/GraphMol/MolProcessing/MolProcessing.h

* fixed #includes
2024-09-20 13:32:57 +02:00
Greg Landrum
bb066c43f4 add mol processing API (#7773)
* fix aliasing bug in MultithreadedSDMolSupplier

* update GeneralFileReader to v2 API

* add backwards incompatibility note

* v1 of this

* The helper function needs to be inline

* forgot the tests

* allow non-threadsafe builds

* MultithreadedMolSuppliers can now be destroyed without being used.

This was previously not possible

* add callbacks to the multithreaded readers

* document the new functions

* switch to storing the queues in unique_ptrs

* does not work

* only do those tests when in MT mode

* more generalfilereader cleanup

* tests pass

* passes tests

* extremely basic python wrapper

* better wrapper

* does not work

* tests pass

* test data

* fix failing test on ARM macs

we need to followup on why the wedging is different here

* move some stuff to the cpp file

the idea is to have the windows DLL builds not break

* fix(?) win64 linkage problems

* remove a warning in non-multi-threaded builds

* fix non-multi-threaded work

* well, at least local windows builds work

* remove duplicated code

* refactoring
simplification?

* simplify mutext handling

* review suggestions
2024-09-19 18:42:25 +02:00