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author | Andreas Maunz <andreas@maunz.de> | 2012-09-25 15:07:17 +0300 |
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committer | Andreas Maunz <andreas@maunz.de> | 2012-09-25 15:07:17 +0300 |
commit | 6fd9a966b4686f78316f9d427e6a3c9eaead9f7a (patch) | |
tree | 6bd01a3c44b1b5ecbf7386df4ed42395389b1bbe | |
parent | 36503900c6e4fb8890e1eb98d3e103977041b6a6 (diff) |
Update pc_descriptors.yaml
nHal and spinMult don't work in OB 3.x
-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" |