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14 Commits

Author SHA1 Message Date
Ricardo Rodriguez
7b7a8a4e17 Refactor iostreams includes (#8846) 
* refactor iostreams includes

* restore ostream to MonomerInfo.cpp
 2025-10-08 16:08:01 +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
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Riccardo Vianello
60f871ec29 migrate the MHFP implementation to use boost::random (#4603) 
* migrate the MHFP implementation to boost::random (fixes #4244)

* revert the unnecessary changes to the CMake config
 2021-10-15 11:03:08 +02:00
Greg Landrum
31c90a3104 Fixes #2788: kekuleSmiles=true not producing kekule SMILES (#3943) 
* Fixes #2788

* Fixes #3942

* document possible kekulization exceptions

* change MHFP defaults to kekulize=false

* document backwards incompatible changes
 2021-03-19 06:23:07 +01:00
Eisuke Kawashima
75f03412ef Modernize deprecated header inclusion (#3137) 2020-05-04 10:40:57 +02:00
Ric
66a38d3751 Address build warnings (#3082) 
* do not throw in desctructor

* remove unused var; reserve

* provide operator= for DiscreteValueVect

* provide operator= for SparseIntVect

* remove unknown 'omp' #pragmas; refactor loop

* remove unused var

* remove unused variables

* give EmbeddedAtom a default constructor & early exit on self assignç

* handle unused vars/args

* catch exception by ref

* address unused args

* fix signed type comparison; refactor extra checks

* remove unused variable

* suppress switch fallthtough warning

* handle signed type comparison

* handle signed type comparison

* potentially uninitialized vars

* fix abs() of bool

* unused vars in catch statements

* remove unused variables

* python::list returns will be copied

* give ValidationMethod constructor & virtual destructor

* remove extra semicolon
 2020-04-17 14:40:15 +02:00
Daniel Probst
1d657477a8 Fixed final requests from PR 2020-03-19 23:40:10 +01:00
Daniel Probst
b56bfab46b Implemented changes based on PR change requests 2020-03-19 21:05:30 +01:00
Daniel Probst
6f4b904a2c Bugfix 2020-03-03 22:12:04 +01:00
Daniel Probst
02482b8379 Implemented changes per PR comments 2020-03-03 13:39:16 +01:00
Daniel Probst
80f0d93c12 Fixed error in unique_ptrs and replaced another leaking molecule not spotted in the review 2019-09-20 11:02:05 +02:00
Daniel Probst
e30e3318b6 Fixed leaking molecule (when creating submol in CreateShingling). Replaced pointers / delete with unqiue_ptrs. Fixed typo in comments. 2019-09-20 10:32:22 +02:00
Daniel Probst
57ff7849d2 Added MHFP fingerprint implementation 2019-09-12 15:09:51 +02:00