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Greg Landrum fd1e8666f2 big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

cli_code

initial pass at cleanup

2013-11-12 03:12:05 +01:00

test_data

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

Wrap

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

alignmentInfo.cpp

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

alignmentInfo.h

switch to using RDKit Point3D instead of coodinate

2013-11-13 05:06:50 +01:00

atomGaussian.cpp

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

atomGaussian.h

switch to using RDKit Point3D instead of coodinate

2013-11-13 05:06:50 +01:00

bestResults.cpp

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

bestResults.h

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

CMakeLists.txt

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

config.h

Initial work on shape-it integration

2013-10-12 22:31:21 +01:00

gaussianVolume.cpp

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

gaussianVolume.h

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

moleculeRotation.cpp

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

moleculeRotation.h

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

README.txt

Shape-it integration (2)

2013-10-13 17:58:18 +01:00

shape.cpp

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

shape.h

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

shapeAlignment.cpp

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

shapeAlignment.h

run gnu indent to get this closer to the rdkit style

2013-11-13 02:55:50 +01:00

siMath.cpp

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

siMath.h

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

solutionInfo.cpp

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

solutionInfo.h

big step in moving away from siMath; add more tests

2013-11-17 07:34:37 +01:00

README.txt

Silicos-it Shape-it program developed by Hans de Winter, ported to rdkit by Jan Domanski.