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/KierShape1.html | 176 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 176 insertions(+) create mode 100644 java/docs/feature/KierShape1.html (limited to 'java/docs/feature/KierShape1.html') diff --git a/java/docs/feature/KierShape1.html b/java/docs/feature/KierShape1.html new file mode 100644 index 0000000..9690413 --- /dev/null +++ b/java/docs/feature/KierShape1.html @@ -0,0 +1,176 @@ +

Descriptor

Kier Shape 1

The Kier shape + descriptor [tc00] +can be defined as :

Equation 1. Kier shape 1

Pmax is the maximum number of paths of length 1. +Pmin is the minimum number of paths of length 1 in a molecule graph of same +atom number. +P1 is the number of paths in the given molecule of length 1. +or:

Equation 2. Kier shape 1 (alternative formulation)

A means the number of nodes in the molecules graph. +P1 is the number of paths of length 1 in the given molecule.

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