guillaume godin df609d45f8 Add CoulombMat calculator (#2993) ...

* Coulomb Mat v0.1 issue on linux

* use static 3D molecule instead of generating 3D conf for testing

* fix tokenize

* fix issue removeHs

* update test for sdf 3D molecule

* strip things back to just do the basic coulomb matrix

* add RDKIT_DESCRIPTORS_EXPORT

* fix 3 typos and a missing const

* Update rdMolDescriptors.cpp

Co-authored-by: greg landrum <greg.landrum@gmail.com>
Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

2020-03-15 17:38:21 +01:00

..

CMakeLists.txt

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

rdMolDescriptors.cpp

Add CoulombMat calculator (#2993)

2020-03-15 17:38:21 +01:00

test3D.py

Fixes #2037 (#2039)

2018-09-17 06:51:20 +02:00

testMolDescriptors.py

Merge branch 'master' into MorseAtomFingerprint

2020-03-04 11:53:45 +01:00