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rdkit/Code/GraphMol/DistGeomHelpers
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jasondbiggs 1649029367 Embedder callback (#3668) 
* adding a void pointer as a member for the EmbedParameters struct to allow aborting molecule embedder

* revert whitespace chage

* tabs->spaces

* have the callback function receive the iteration number as an argument, for progress monitoring

Co-authored-by: Jason Biggs <jasonb@wolfram.com>
2020-12-29 07:38:11 +01:00
..
test_data
Improve Conformational Sampling of Small and Large Ring Molecules (#2999)
2020-03-23 14:57:46 +01:00
Wrap
correct handling of amide distances for macrocycles (#3559)
2020-11-24 05:03:00 +01:00
BoundsMatrixBuilder.cpp
correct handling of amide distances for macrocycles (#3559)
2020-11-24 05:03:00 +01:00
BoundsMatrixBuilder.h
Improve Conformational Sampling of Small and Large Ring Molecules (#2999)
2020-03-23 14:57:46 +01:00
CMakeLists.txt
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Embedder.cpp
Embedder callback (#3668)
2020-12-29 07:38:11 +01:00
Embedder.h
Embedder callback (#3668)
2020-12-29 07:38:11 +01:00
testDgeomHelpers.cpp
Embedder callback (#3668)
2020-12-29 07:38:11 +01:00