Merge pull request #16 from halx/main

removed RDKit descriptors from contrib as they have moved to main
MolecularAI · Jan 21, 2024 · c281cc3 · c281cc3
2 parents bfbaf45 + 51a558e
commit c281cc3
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diff --git a/contrib/reinvent_plugins/components/RDKit_extra/comp_rdkit_descriptors.py b/contrib/reinvent_plugins/components/RDKit_extra/comp_rdkit_descriptors.py
diff --git a/contrib/reinvent_plugins/components/README.md b/contrib/reinvent_plugins/components/README.md
@@ -75,9 +75,6 @@ single yes/no score.  The only parameter is the assay name (one per endpoint).
   * `similarity`: any that RDKit supports e.g. `tanimoto`, `dice`, etc.
   * `similarity_params`: similarity parameters e.g. `a` and `b` for ´tversky`
 
-* RDKit Descriptors: Computes desired RDKit descriptors (up to 210). Each endpoint selects one descriptor.
-  * `descriptor`: descriptor name
-
 * Mordred Descriptors: Computes all 1613 2D Mordred descriptors. Each endpoint selects one descriptor.
   * `descriptor`: descriptor name
   * `nprocs`: number of processors