rdkit

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Files

Greg Landrum 5c5de2f78b Fix inversion of stereo with canonicalizeConformer (#7878 )

* add test for conformer canonicalization inverting stereo

* Fix problem with canonicalizeConformer inverting stereo

* response to review
cleanup
fix the other tests affected by this change

2024-10-25 05:28:25 +02:00

test_data

Fix inversion of stereo with canonicalizeConformer (#7878 )

2024-10-25 05:28:25 +02:00

testExecs

Unset executable flag

2019-10-10 20:18:43 +09:00

Wrap

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

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

catch_tests.cpp

Fix inversion of stereo with canonicalizeConformer (#7878 )

2024-10-25 05:28:25 +02:00

CMakeLists.txt

Fix inversion of stereo with canonicalizeConformer (#7878 )

2024-10-25 05:28:25 +02:00

MolTransforms.cpp

Fix inversion of stereo with canonicalizeConformer (#7878 )

2024-10-25 05:28:25 +02:00

MolTransforms.h

a few doxygen comment fixes (#4368 )

2021-08-09 04:58:01 +02:00

ReadMe

Unset executable flag

2019-10-10 20:18:43 +09:00

test1.cpp

Fix inversion of stereo with canonicalizeConformer (#7878 )

2024-10-25 05:28:25 +02:00

ReadMe

These are files for doing geometric transformations (rotation,
scaling, etc.) on molecules.