16 Commits

Author SHA1 Message Date
Brian Kelley
d304f9f416 Trim spaces from RDProp strings to simulate reading from SDFiles (#8760)
* Trim spaces from RDProp strings to simulate reading from SDFiles

* Update documentation

* Use the correct doc strings

---------

Co-authored-by: Brian Kelley <bkelley@glysade.com>
2025-09-26 06:14:23 +02:00
Greg Landrum
ebd7dad122 Switch a bunch of C++ tests to use catch2 (#8625) 2025-07-18 11:50:38 +02:00
Greg Landrum
da6cd73168 Run clang-format across everything (#7849)
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
2024-09-26 13:39:02 +02:00
Greg Landrum
22ac03329d switch from boost::any to std::any (#6662)
* switch from boost::any to std::any

* changes in response to review

* handle the slightly different error messages from different compilers

* document changed error message

* try to use g++10 for the linux builds

* remove those CXX defns

* another spelling

* stupid typo

* bump all linux builds to g++-10

* some day this will be done

* small steps

* increase mac ci builds runtime
2023-08-25 17:55:33 +02:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
JLVarjo
333ae7d655 Fixes to integer conversions and their tests (#4278) 2021-07-01 05:12:24 +02:00
Eisuke Kawashima
97dd7e712b catch an exception via reference (#4236) 2021-06-11 10:41:20 +02:00
Brian Kelley
0f18dba0ed Fix/rdprop integer conversions (#4194)
* Allow int->int64 conversions

* Add original python test

* Add self to class method

* Quick cout to see what the error really is

* Add overflow checks to integer conversions in getProp

* Fix conversions, convert to ValueError in python for bad conversions

* Trigger tests to run again

* Revert "Quick cout to see what the error really is"

This reverts commit 70feea687e.
2021-06-08 04:19:35 +02:00
Greg Landrum
45b9aef28b clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
* run clang-tidy with modernize-use-default-member-init

* results from modernize-use-emplace

* one uniform initialization per line
otherwise SWIG is unhappy

Co-authored-by: Brian Kelley <fustigator@gmail.com>
2020-05-28 09:07:58 +02:00
Greg Landrum
9991c5247a cleanup of the SMILES/SMARTS parsing and writing code (#2912)
* first cleanup

* next round of changes. all tests pass

* Fixes #2909

* Fixes #2910

* further cleanup

* some cleanup/refactoring of the Dict class

* remove now extraneous calls to hasProp() before clearProp()

* minor refactoring of RDProps.h

* Switch from using our own version of round() to std::round()

* replace some boost::math stuff with the equivalents from std::

* cleanups in SmartsWrite

* refactor out a bunch of duplicated code

* fix an instance of undefined behavior

* changes in response to review
2020-01-29 15:13:39 +01:00
Brian Kelley
ada0ef5e75 Fix to serialize binary strings (#2264)
* Fix to serialize binary strings

* Use stringstream instead of files for pickle tests
2019-02-13 18:10:47 +01:00
Paolo Tosco
f7c888844d moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074) 2018-10-11 17:35:23 -04:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Brian Kelley
e70599a12e Dev/pickle properties (#1277)
* Adds pickling of properties (optional)

* Ignores RDKit::Dict::Pairs - previously private

* Fixes AllProps definition

* Fixes BondProps seperation

* Fixes reaction pickling - Adds ability to pickle atom + QueryAtom

* Bumps pickle version

* Removes fugly post-increments

* Changes Default to NoProps

* Tests more options for pickling

* Runs clang format

* Adds get/setDefaultPropertyPickleOptions, exposes to python

* turns tests back on.

* Fixes enum (clang was allowing c++11 semantics)

* Adds global settings test

* Code/GraphMol/testPicklerGlobalSettings.cpp
2017-02-09 16:06:01 +01:00
Brian Kelley
4909bf34fc Fixes includes for older boost/gcc (#966) 2016-06-29 05:05:00 +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