Blastermaster2.0: Difference between revisions

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== Quick start '''using gimel5''' ==
== 0. Copy the blaster config file to your directory ==
Copy your rec.pdb and xtal-lig.pdb files to your directory. Blastermaster 2.0 will look for these in the directory in which you run it.
== 1. Source the BM2 environment ==
source /nfs/soft2/ian/env.sh
== 2. Copy the BM2 config file to your directory ==
cp $BM2_PATH/blaster_config.ini .
== 3. Edit the BM2 config file to your specifications ==
vi blaster_config.ini
To enter edit-mode, press "i".
Make your edits.
When you're done, press "ESC" to exit edit-mode.
Press "x!" followed by "RETURN" to save your edits and exit the text editor.
== 4. Run BM2 ==
blastermaster blaster_config.ini
== Tips for users ==
You can create and save multiple blaster config files with different settings so long as they have different names (e.g. blaster_config_default.ini, blaster_config_add_no_hydrogens.ini). Then it is easy to reuse the same configuration settings at a later time.


== Installation ==  
== Installation ==  


To set up Blastermaster 2.0 on your system:
Assuming you have a valid [https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/creating-a-personal-access-token GitHub personal access token (PAT)] attached to a GitHub account that has access to [https://github.com/docking-org/blastermaster-2.0 the Docking.org GitHub organization], you can install BM2 to a given Python environment using Pip:


  pip install https://<GIT_ACCESS_TOKEN>@raw.githubusercontent.com/docking-org/blastermaster-2.0/main/dist/bm2-0.1.0-py3-none-any.whl
  pip install https://<GIT_ACCESS_TOKEN>@raw.githubusercontent.com/docking-org/blastermaster-2.0/main/dist/bm2-0.1.0-py3-none-any.whl
If you want to allow other users to run BM2, be sure to give other users read / execute permission on your python environment. E.g.,
chmod -R 0755 .pyenv
where .pyenv houses the Python environment where BM2 is installed. [https://github.com/pyenv/pyenv Here is documentation on the Pyenv tool] for any who might be interested.


Note: at least some of the blaster programs that BM2 depends on are 32-bit, so '''if you are installing on a 64-bit architecture then you will need to add the architecture and install the relevant libraries''':
Note: at least some of the blaster programs that BM2 depends on are 32-bit, so '''if you are installing on a 64-bit architecture then you will need to add the architecture and install the relevant libraries''':
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  sudo apt update -y
  sudo apt update -y
  sudo apt install libc6:i386 libncurses5:i386 libstdc++6:i386
  sudo apt install libc6:i386 libncurses5:i386 libstdc++6:i386
If you want to allow other users to run BM2, be sure to give other users read / execute permission on your Python environment:
chmod -R 0755 <PYTHON_ENVIRONMENT>




[[Category:blastermaster2.0]]
[[Category:blastermaster2.0]]
[[Category:active_development]]
[[Category:active_development]]

Revision as of 19:53, 15 March 2022

Installation

Assuming you have a valid GitHub personal access token (PAT) attached to a GitHub account that has access to the Docking.org GitHub organization, you can install BM2 to a given Python environment using Pip: 

pip install https://<GIT_ACCESS_TOKEN>@raw.githubusercontent.com/docking-org/blastermaster-2.0/main/dist/bm2-0.1.0-py3-none-any.whl

Note: at least some of the blaster programs that BM2 depends on are 32-bit, so if you are installing on a 64-bit architecture then you will need to add the architecture and install the relevant libraries: 

sudo dpkg --add-architecture i386
sudo apt update -y
sudo apt install libc6:i386 libncurses5:i386 libstdc++6:i386

If you want to allow other users to run BM2, be sure to give other users read / execute permission on your Python environment: 

chmod -R 0755 <PYTHON_ENVIRONMENT>
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