Seurat Installation Guide

Seurat Installation Guide. 1

1      Evaluating Seurat 2

2      How to use this Manual 3

3      Installation Requirements. 4

3.1       Installation Requirements: Unix. 4

3.2       Installation Requirements: Windows. 5

3.3       PyMol 5

3.4       Assumptions. 6

4      Recommendations. 6

5      Downloading Installers. 7

6      Windows XP Seurat Server Installation. 7

6.1       PostgreSQL Installer 11

6.1.1        Installer walkthrough. 11

6.2       Oracle Installer 19

6.3       Post Installation Steps. 20

7      Windows XP Seurat Client Installation. 21

7.1       Troubleshooting. 23

8      Seurat Web Start Client Installation. 23

8.1       Requirements. 24

8.2       Deploying Seurat Client within Jetty. 24

9      Upgrade: Seurat Web Start Client 26

10        Upgrade: UNIX SEURAT Server 27

10.1     From Version 4.1.x to Version 4.2 or Later 27

10.2     From Version 4.x to Version 4.1.2 or Earlier 31

11        UNIX Seurat Server 31

11.1     Download, Extract and Configure Files. 31

11.2     Create Necessary Database Tables and Users. 33

12        UNIX Seurat Client Installation. 33

13        Post Installation Steps. 34

13.1     Create or Update Database. 34

13.1.1      Unix. 34

13.1.1.1       Create cMet Test Data in Oracle. 34

13.1.1.2       Create cMet Test Data in PostgreSQL.. 35

13.1.1.3       Map Seurat to Existing Med Chem Database in Oracle. 36

13.1.1.4       Create Empty Synaptic Science Seurat Database in Oracle. 38

13.1.1.5       Create Empty Synaptic Science Seurat Database in PostgreSQL.. 39

13.1.2      Windows. 41

13.1.2.1       Create cMet Test Data in Oracle. 41

13.1.2.2       Create cMet Test Data in PostgreSQL.. 42

13.1.2.3       Map Seurat to Existing Med Chem Database in Oracle. 42

13.1.2.4       Create Empty Synaptic Science Seurat Database in Oracle. 43

13.1.2.5       Create Empty Synaptic Science Seurat Database in PostgreSQL.. 44

13.2     Add SEURAT Users. 44

13.3     Provide Clients with License File (Version 4.3 or earlier) 45

14        Starting Seurat 45

14.1     Seurat Server 45

14.1.1      Windows XP. 46

14.1.2      Unix. 46

14.2     Seurat Client 47

14.2.1      Windows XP. 47

14.2.2      Unix. 48

15        Troubleshooting. 49

15.1     Seurat Server Installation. 50

15.1.1      PostgreSQL Installation Automatically Uninstalls Itself. 50

15.1.1.1       Description. 50

15.1.1.2       Cause. 50

15.1.1.3       Solution. 50

 

 

 

1       Evaluating Seurat

Please be aware that the Seurat (Structure Exploration Utility for Rational Therapeutics) drug discovery and development platform comprises of a Client, Server and Database(s) component. As such to evaluate Seurat you must install or otherwise make available:

 

  1. At least one but possibly more instances of the Seurat Client. You can install each client instance separately (not recommended with more than one user) or you can use the Java Web Start version of the client to reduce to almost zero the cost of deployment to multiple users.

 

  1. One instance of the Seurat Server.

 

  1. At least one database that contains Medicinal Chemistry concepts in either Oracle or PostgreSQL.

 

  1. You will need to make changes to the configuration files of the Server and preferences of the client through the “Prefs…” button of the Seurat Clients login screen to make Seurat aware of your databases, how to connect to them and where your Seurat license file resides.

 

If you plan to use the most typical evaluation configuration for Seurat that being:

 

  1. The Client and Server installed on the same Windows XP Pro, SP2 machine.
  2. Running against the PostgreSQL database installed automatically as part of the Seurat Server installation process
  3. With the cMet test data set loaded into the Synaptic Science native database in a that same PostgreSQL database
  4. And this is the first time you are installing Seurat.

 

Then we recommend you refer to and follow the instructions in the Seurat Windows Quick Start Guide to get Seurat installed, configured and operational in the shortest possible time.

2       How to use this Manual

There are many configurations under which Seurat can be utilized that range from having Seurat interface to your existing medicinal chemistry database, having it interface with the Synaptic Science native database schema to having Seurat interface with both.

 

In addition to your primary Medicinal Chemistry database or the one supplied by Synaptic Science Seurat can be configured to interface with partner, CRO and industry standard databases.

 

As the number of databases to which Seurat is configured to interface increases so too does the number of steps required to configure Seurat.

 

In order to not repeat the steps required to configure database access to the various combinations of databases and platforms in each installation section a separate section is given toward the end of this manual that goes through each of the currently possible Seurat / Database combinations.

 

Therefore when using this manual you will need to:

 

  1. First follow the instructions in the section of the manual that pertain to installing (or upgrading) the Seurat Client and Server to the platform of your choice.

 

  1. Then proceed to the Create or Update Database sub section of the Post Installation Steps section of this manual and follow the instructions in one of the sub sections that define how to install or upgrade the database of your choice (Oracle or PostgreSQL) on the platform of your choice (Windows or UNIX) with the data of your choice (cMet test data set, exiting data in your own database, start with an empty database and load from SD and CSV files later).

 

  1. Make configuration file changes to describe these created or update databases to Seurat so that it knows how to retrieve, analyze and report on that data.

 

  1. Go to the Starting Seurat section of the document for instructions on how to start the Seurat Server and Client after steps 1 through 3 have been completed.

 

 

Please keep this overarching sequence of steps in mind as you work on installing and configuring Seurat.

3       Installation Requirements

As SEURAT is a pure Java application it can run on any platform supporting a Java 1.4 or Java 1.5 JVM.  Right now we bundle JVM is 1.4.2_12 with the Windows installers and as such we provide a link on our website’s download page to that version for users working under Unix.

 

This is because our Windows XP installers will install this version for you but on Unix or Mac you will need to download and install this version before trying to install and run Seurat.

 

The SEURAT Server has been successfully deployed under Windows, AIX and Linux. The SEURAT client has been successfully deployed under Windows, AIX, Linux and Mac OSX.

 

If your particular platform or configuration does not seem to be supported please contact us at sales@syanpticscience.com and as long as your platform supports a viable 1.4 or 1.5 JVM Seurat will be able to run on your platform.

 

 

 

3.1    Installation Requirements: Unix

 

The UNIX installer does not come bundled with a particular version of the Java JVM. Synaptic Science currently supports Java 1.4 and Java 1.5 for running the Seurat Server and Client.

 

This 1.4.2_12 version of the JVM can be downloaded either from the download page of our website or from http://java.sun.com/products/archive/ (sometimes the later may produce faster download speeds). Although version 1.4.2_12 is the version we bundle with the application Seurat also runs under any 1.4 or 1.5 JVM.

 

At present we provide a jar file based installat