From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- java/docs/feature/HBD2.html | 94 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 94 insertions(+) create mode 100644 java/docs/feature/HBD2.html (limited to 'java/docs/feature/HBD2.html') diff --git a/java/docs/feature/HBD2.html b/java/docs/feature/HBD2.html new file mode 100644 index 0000000..a66a20f --- /dev/null +++ b/java/docs/feature/HBD2.html @@ -0,0 +1,94 @@ +

Descriptor

Number of Hydrogen Bond Donors (HBD) 2

Number of Hydrogen Bond Donors (HBD) 2. +The default SMARTS pattern is: [$([O;H1,-&!$(*-N=O)]),$([S;H1&X2,-&X1]),$([#7;H;!$(*(S(=O)=O)C(F)(F)F);!$(n1nnnc1);!$(n1nncn1)]),$([#7;-])].

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