Download Pipeline Pilot Interface to FTrees User Guide

Contents
Contents
3
1
5
2
Quick Start Steps
1.1
Download and Import current FTrees Package . . . . . . . . . . . . . . . . . .
5
1.2
Install FTrees
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5
1.3
Create or Update Protocols . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5
Introduction
2.1
About FTrees
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7
2.2
FTrees Components in Pipeline Pilot . . . . . . . . . . . . . . . . . . . . . . . .
7
2.2.1
FTrees Calculator . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7
2.2.2
FTrees Writer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8
2.2.3
FTrees Reader . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8
2.2.4
FTrees Similarity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8
Recommended protocols when using FTrees in Pipeline Pilot . . . . . . . . . .
8
2.3.1
Load Molecules, Calculate Feature Trees and Store a Dataset . . . . . .
8
2.3.2
Load Molecules with Feature Trees and Compare to Query Molecules
9
2.3.3
Calculate Feature Trees on-the-fly and Compare to Query Molecules .
10
2.3.4
The Advantages and Disadvantages of the Various Storage Formats .
11
2.3
3
7
Installation
13
3.1
BioSolveIT Web Installation . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13
3.2
Using the FTrees Installation Component . . . . . . . . . . . . . . . . . . . . .
13
3.3
Using Global Variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
14
3.4
Using Custom External FTrees Installations . . . . . . . . . . . . . . . . . . . .
14
To Connect to a FTrees Installation on the Pipeline Pilot Server . . . .
15
3.4.1
3