Commit Graph

1 Commits

Author SHA1 Message Date
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