Installation Guide

    This guide walks you through creating a new ChemLocator environment.

    Prerequisites

    The following items are required

    • A host machine with an up-to-date installation of Docker. The hardware requirements section describes selecting appropriate hardware.
    • The version number of the latest ChemLocator and JPC Docker images.
    • A valid ChemLocator license.

    Step 1 - Create a ChemAxon Pass

    A ChemAxon Pass is your login and access to download ChemAxon product installers. It is required for the ChemLocator installation.

    Navigate to https://chemaxon.com/ and click the log in item in the navigation menu, and then create account. Complete the form, and click register. Your email address will be the username used to log into the Docker repository in later steps.

    An activation email will be sent, and the Verify Your Pass link needs to be clicked in order to finalise the registration.

    Step 2 - Generate an API key

    An API Key will serve as the password in later steps, when logging in to the Docker repository. To set it up, navigate to https://accounts.chemaxon.com/my/settings, and click the Setup my API key button.

    A random key will be generated, which you should make a copy of (as it will be required during later steps).

    Step 3 - Docker login to hub.chemaxon.com

    The ChemLocator repository is located at hub.chemaxon.com. By performing a docker login to this repository, you will be able to pull the ChemLocator docker images. You can use the following command to start the login process:

    docker login hub.chemaxon.com

    Docker will ask for your username and password. The username should be your email address from step 1, and the password is the API key from step 2.

    Non-interactive Docker login methods

    The above login method may not be appropriate for automated scripts. The following command will perform the login without user interaction:

    echo <API-KEY> | docker login -u <E-MAIL> --password-stdin hub.chemaxon.com

    Alternatively, the ~/.docker/config.json can be pre-populated with the following:

    {
      "auths": {
        "hub.chemaxon.com": {
          "auth": <BASE64(<E-MAIL>:<API-KEY>)>                                             
        }
      }
    }

    (Where the value for "auth" is the result of Base64-encoding the email, concatenated to : and the api key).

    Step 4 - Create a folder for the docker-compose file

    From this point forward, all the instructions are to be run within the context of the docker host machine. After the end of this step, it will be assumed that you run subsequent commands from within the folder created in this step.

    In the following steps, we create a docker-compose.yml file, which specifies a group of Docker images, which form the ChemLocator ecosystem. This file essentially represents a single ChemLocator installation (or environment), and should be located in a folder which describes the environment. For installations where only a single ChemLocator environment (e.g. production) will be located, we recommend using the path /usr/share/chemaxon/chemlocator/. If you wish to install multiple environments on the same host (e.g. test and pilot), we recommend creating sub-folders with short but descriptive names for each environment, e.g. /usr/share/chemaxon/chemlocator/cl-test.

    You can create and switch to this folder as follows:

    sudo mkdir -p /usr/share/chemaxon/chemlocator/
    cd /usr/share/chemaxon/chemlocator/

    Step 5 - Deploy docker-compose.yml and related files

    The ChemLocator team can provide you with an appropriate example environment with valid docker-compose.yml and .env files, which are a good starting point for a new environment. Extract these files into the folder created during step 2 (typically: /usr/share/chemaxon/chemlocator/).

    Step 6 - Update .env file

    The .env file contains most of the settings required for ChemLocator. The main settings which need to be set are:

    • CL_VERSION represents the version of ChemLocator installed, e.g. 3.2.0.7.
    • JPC_VERSION represents the version of the JChem for PostgreSQL Cartride that is used, e.g. 20.15.0.r12003.
    • CL_PATH is the full installation folder, e.g. /usr/share/chemaxon/chemlocator.
      It is important that this path not have a trailing slash.
    • CL_PORT is the port number on which the ChemLocator UI will be exposed, on the host machine.
    • CL_AUTHENTICATIONTYPE sets the authentication provider type for ChemLocator. Valid choices are ldap and azuread (synergy being a reserved provider for ChemAxon-hosted environments). The CL_AUTH_ENV_FILE setting should also be set to the relevant .env file for your authentication provider.
    • CL_JAVA_IMAGE determines whether an image including CLiDE is used. If you have a CLiDE license, and would like to make use of it in combination with ChemLocator, change this setting to chemlocator-java-clide and set the CL_CLIDE_KEY value to your actual CLiDE key (which will have to be a valid key for CLiDE Batch for Linux).

    Step 7 - Configure your authentication provider

    Depending on your authentication provider of choice, you will need to both configure your environment (e.g. your Azure AD settings themselves), as well as update the relevant .env file (e.g. azure.env) with the required values.

    Step 8 - Provide a license.cxl file

    The license.cxl file provided in the demo template is empty (the empty file exists in order to prevent problems if docker-compose were to be started without this file being in place).

    Replace this file with a real license file.

    Step 9 - Start up ChemLocator

    At this point, the ChemLocator environment can be started up for the first time. You can start it with the following command:

    sudo docker-compose up

    During the first start up, Docker will pull the relevant images from the public DockerHub repository as well as the private ChemLocator repository.

    Additional tips - if you started the environment using the above command, all logs will be output to the console mode, and the environment will be stopped if you press Ctrl+C, or exit the terminal session. This is suitable for troubleshooting, but for production use, you should start it with the -d flag, i.e. sudo docker-compose up -d. This will start the containers as a background process, and won't tie their lifecycle to the terminal. In this case, you can use sudo docker-compose stop to stop the containers. Note: you should NOT use docker-compose down, as this will remove some of the configuration information from the environment.,

    Step 10 - Initial configuration of ChemLocator

    ChemLocator should now successfully be running at http://localhost:3050. If you are using the default LDAP service, you can log in with username: admin and password: admin.

    ChemLocator now needs to be configured:

    • The ElasticSearch API url needs to be configured under Admin / Settings / Freetext settings. Under Server Node URLs, add http://elasticsearch:9200 (or the relevant address, if you are using your own Elasticsearch instance), and click the plus sign to add it to the list. Click Validate Settings, and assuming it's successful, Save. At this point, you should have a working, empty copy of ChemLocator.
    • Add Content Sources for ChemLocator to index. You will most likely want to add Cloud Credentials first, in order to be able to access your data in the cloud.