diff options
-rw-r--r-- | pc_descriptors.yaml | 16 |
1 files changed, 8 insertions, 8 deletions
diff --git a/pc_descriptors.yaml b/pc_descriptors.yaml index e6fd7df..ba32800 100644 --- a/pc_descriptors.yaml +++ b/pc_descriptors.yaml @@ -418,14 +418,14 @@ nF: :pc_type: "constitutional" :lib: "openbabel" :name: "Number of fluorine atoms" -nHal: - :pc_type: "constitutional" - :lib: "openbabel" - :name: "Number of halogen atoms" -spinMult: - :pc_type: "electronic" - :lib: "openbabel" - :name: "Total spin multiplicity" +#nHal: +# :pc_type: "constitutional" +# :lib: "openbabel" +# :name: "Number of halogen atoms" +#spinMult: +# :pc_type: "electronic" +# :lib: "openbabel" +# :name: "Total spin multiplicity" TPSA: :pc_type: "topological" :lib: "openbabel" |