rdkit

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Files

Anna Brünisholz d96bf3712c Geometry (#7433 )

* fix unsigned int to int comparison

* revert previous mistake

* declaration & init together, sinthetaSq in [0, 1]

* range based for-loops

* switch-statements

* declaration position changed

* declaration position changed

* declaration position changed

* declaration position changed, switch statements

* declaration position changed

* declaration position changed

* change in if statement

* now with const iterators

* declaration at initialization

* convert to static casts

* use switch when possible, no breaks

* Update Code/Geometry/point.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* change from review

remove redundant PRECONDITION

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2024-07-08 15:29:14 +02:00

testData

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

Wrap

Add Python modules to generate stubs and automatically patch docstrings (#6919 )

2023-11-30 04:54:18 +01:00

catch_tests.cpp

switch to catch2 v3 (#6898 )

2023-11-15 06:45:42 +01:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350 )