Installation

Quick Start

  1. Download the appropriate NVidia driver from http://www.nvidia.com/download/index.aspx See available drivers in Supported NVIDIA Drivers.

    Note

    The driver .run file will be named NVIDIA-Linux-x86_64-352.*.run We strongly advise manually downloading and installing the appropriate NVidia driver for your system as opposed to using a package manager.

  2. Once you have downloaded the driver, change to the directory containing the driver package and install the driver by running, as root, sh ./NVIDIA-Linux-x86_64-***.**.run See http://docs.nvidia.com/cuda/cuda-installation-guide-linux/#runfilei for more detailed installation instructions.

    Note

    FastROCS TK does not require the CUDA Toolkit/runtime/SDK to be installed. Only the NVidia driver need be installed using the .run file named NVIDIA-Linux-x86_64-***.*.run Please ensure you install a supported driver.

    Note

    The output of the nvidia-smi command is extremely useful when debugging FastROCS TK issues. Please include the output from nvidia-smi in any request to support@eyesopen.com.

    Warning

    The NVidia kernel module can often conflict with the open source Nouveau display drivers depending on your specific Linux distribution. The NVidia documentation is a much more complete and up-to-date source for information on how to work around this issue. See: http://docs.nvidia.com/cuda/cuda-installation-guide-linux/#runfile-nouveau

  3. Install the OpenEye Toolkits into a virtual environment

    $ mkvirtualenv fastrocs
    (fastrocs) $ pip install --extra-index-url https://pypi.anaconda.org/OpenEye/simple OpenEye-toolkits
    
  4. Start the server on an OMEGA database

    (fastrocs) $ ShapeDatabaseServer.py your_database.oeb
    
  5. Query the server from another terminal

    (fastrocs) $ ShapeDatabaseClient.py localhost:8080 your_query.sdf output_overlays.sdf
    

Warning

For best performance, do not use GNU Zipped (.gz) molecule databases with FastROCS. Uncompress the .oeb.gz to .oeb first.

Supported Hardware

FastROCS is currently only supported on Linux with NVidia graphics cards. FastROCS can theoretically work with any NVidia GPU released since 2006 provided NVidia’s driver supports it. This includes graphics cards for high performance computing (Tesla), professional workstations (Quadro), and gaming (GeForce). While nearly any modern graphics card can be used, the best performance can be achieved with the models listed in the following table graph.

../_images/FastROCS_GPU_Comparison.png

Note

Performance can vary with driver versions and other factors. The above graph is meant as a general guide of what performance customers can expect. It is highly recommended to go with a certified vendor like Exxact to ensure best performance.

Supported Operating Systems

  • RHEL6 / CentOS 6
  • RHEL7 / CentOS 7
  • Ubuntu 14.04
  • Ubuntu 16.04

Supported NVIDIA Drivers

FastROCS TK Release NVIDIA Driver
1.8.1 (2017.Feb) 346.*, 352.*, 361.*, 367.*, 375.*
1.8.0 (2016.Oct) 346.*, 352.*, 361.*, 367.*
1.7.0 (2016.Jun) 340.*, 346.*, 352.*, 361.*
1.6.0 (2016.Feb) 340.*, 346.*, 352.*
1.5.1 (2015.Oct) 352.*
1.5.0 (2015.Jun) 346.*