Arthor Documentation for Future Developer

Revision as of 02:57, 6 August 2020 by Akommula (talk | contribs) (Adding new notes for building Arthor indexes and larger databases. Still in the rough draft stages)
Jump to navigation Jump to search

Written by Jennifer Young on December 16, 2019. Last edited January 30, 2020

Install and Set Up on TomCat

Arthor currently runs on n-1-136, which runs CentOS Linux release 7.7.1908 (Core). You can check the version of CentOS with the following command

    cat /etc/centos-release

Check your current version of Java with the following command:

   java -version

On n-1-136 we are running openjdk version "1.8.0_222", OpenJDK Runtime Environment (build 1.8.0_222-b10), and OpenJDK 64-Bit Server VM (build 25.222-b10, mixed mode) If Java is not installed, install it using yum

See this wiki page for more detailed information about installing Tomcat on our cluster

Open port for Arthor

In order for Arthor to be usable in the browser, the port you wish to run it on must be opened.

Step 1: Check Port Status

Check that the port is not open and that Apache is not showing that port.

   netstat -na | grep <port number you are checking>
   lsof -i -P |grep http

Step 2: Check Port Status in IP Tables

   iptables-save | grep <port number you are checking>

I skipped Step 3 from the guide, because there was a lot of information in the /etc/services file and I didn't want to edit it and break something.

Step 4: Open Firewall Ports

I did not include the zone=public section because the stand-alone servers are usually used for private instances of Arthor and SmallWorld. Run as root.

   firewall-cmd --add-port=<port number you are adding>/tcp --permanent

You need to reload the firewall after a change is made.

   firewall-cmd --reload

Step 5: Check that port is working

To check that the port is active, run.

   iptables -nL

You should see something along the lines of:

   ACCEPT     tcp  --              tcp dpt:<port number you're adding> ctstate NEW,UNTRACKED

How to run standalone Arthor instance

Step 1: Use or start a bash shell

You can check your default shell using

   echo $SHELL

If your default shell is csh, use


to start a new bash shell in the current terminal window. Note that echo $SHELL will show you your default shell regardless of the current shell.

Step 2: Set your environment variables

   export ARTHOR_DIR=/opt/nextmove/arthor/arthor-3.0-rt-beta-linux
   export PATH=$ARTHOR_DIR/bin/:$PATH

Make sure the ARTHOR_DIR variable is set to the directory for the latest version of Arthor or whichever version you would like to test. The PATH environment variable is needed if you wish to use the Arthor tools from the command line

Step 3: Run the arthor-server.jar

   java -jar /opt/nextmove/arthor/arthor-3.0-rt-beta-linux/java/arthor-server.jar --httpPort <your httpPort>

Setting environment variables for TomCat Server

Set the environment variables in the file. Note: Be sure to edit the file in the directory corresponding to the latest version of TomCat. As of December 2019, we are running 9.0.27 on n-1-136.

  vim  /opt/tomcat/apache-tomcat-9.0.27/bin/

Add the line below to the file above, or substitute the path to wherever you currently store the arthor.cfg file

  export ARTHOR_CONFIG=/usr/local/tomcat/arthor.cfg

Here is an example of the arthor.cfg file:

  # Arthor generated config file
  NTHREADS=64 . 

Important parts of the arthor.cfg file

BINDIR is the location of the Arthor command line binaries. These are used to generate the Arthor index files and to perform searches directly on n-1-136. An example of this would be using atdbgrep for substructure search.

DATADIR This is the directory where the Arthor data files live. Location where the index files will be created and loaded from.

STAGEDIR Location where the index files will be built before being moved into the DATADIR.

NTHREADS The number of threads to use for both ATDB and ATFP searches

Set AutomaticIndex to false if you don't want new smiles files added to the data directory to be indexed automatically

Building Arthor Indexes

Checking Memory Usage

Before building arthor indexes, it's always a good thing to check what percent of the memory is being used. Try to be cautious with how much memory you have left, and make sure to check while building indexes to make sure that you have enough space. To check, run the following command:

  df -h /<directory with disc>

Downloading Arthor and RoundTable documentation=

Building Arthor Indexes

Search Queries

Uploading Indexes to the Web Application

Building Large Databases

At the moment, we are building databases of size 500M molecules by merging smile files. There are multiple methods of trying to create large databases, one being merging based off of the same H?? prefix and stopping once the database reaches > 500M molecules (or whatever upperbound you want to use). Here is some python code that simulates this merging process. Essentially the program takes all of the .smi files within an input directory, sorts them lexiographically, and begins merging these .smi files together in order until the size reaches > 500M molecules.

Feel free to modify it if you think a better method exists.

  import subprocess
  import sys
  import os                                                                                                                                                                           
  from os import listdir
  from os.path import isfile, join
  mypath = "<Path to directory holding .smi files>"
  onlyfiles = [f for f in listdir(mypath) if isfile(join(mypath, f))]
  create_fp = True
  cur_mols = 0
  lower_bound = 450000000
  upper_bound = 500000000
  files_to_merge = []
  def merge_files(f_t_m):
     arr = f_t_m[0].split(".")
     arr2 = f_t_m[len(f_t_m) - 1].split(".")
     file_name_merge = (arr[0] + "_" + arr2[0] + ".smi")
     print ("File being created: " + file_name_merge)
     for file in f_t_m:
        tmp = file.split(".")
        process = subprocess.Popen("cat " + join(mypath, file) + " >> " + file_name_merge, shell=True)
  for file in onlyfiles:
     arr = file.split(".")
     if (arr[len(arr) - 1] == "smi"):
        print("Working with " + file)
        mol = sum(1 for line in open(join(mypath, file)))
        print(file, mol, cur_mols)
        if (cur_mols + mol > lower_bound):
           if (cur_mols + mol < upper_bound):
              cur_mols = 0
              cur_mols = 0
           cur_mols += mol
  if (len(files_to_merge) != 0):

Setting up Round Table

This is a new feature in Arthor 3.0 and is currently beta (January 2020). See section 2.4 in the manual As explained in the manual, "Round Table allows you to serve and split chemical searches across multiple host machines. The implementation provides a lightweight proxy that forwards requests to other Arthor host servers that do the actual search. Communication is done using the existing Web APIs.

Since Arthor requires CentOS 7, as of January 2020 we have 6 servers that are capable of running Arthor with Round Table. See the table below for the machines currently involved in Round Table

CentOS 7 Machine Private IP Arthor Install Location Round Table Data Directory
n-1-136 /opt/nextmove/arthor/arthor-3.0-rt-beta-linux N/A. Round Table Server
abacus /opt/nextmove/arthor/arthor-3.0-rt-beta-linux /export/db2/arthor_round_table_abacus
shin /opt/nextmove/arthor/arthor-3.0-rt-beta-linux /export/db/arthor
zayin /opt/nextmove/arthor/arthor-3.0-rt-beta-linux /export/exa/work/jyoung/arthor_round_table_zayin
qof /opt/nextmove/arthor/arthor-3.0-rt-beta-linux /export/ex9/work/jyoung/arthor_data_qof/data
lamed /opt/nextmove/arthor/arthor-3.0-rt-beta-linux /export/ex6/work/jyoung