Blastermaster2.0

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

export BM2_PATH=/nfs/soft2/ian
source $BM2_PATH/env.sh

1. Copy the blaster config file to your directory

cp $BM2_PATH/blaster_config.ini .

2. Edit the 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.

3. Run Blastermaster 2.0

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.

For developers

Blastermaster 2.0 is built using Poetry.

To set up Blastermaster 2.0 on your system:

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. Here is documentation on the Pyenv tool for any who might be interested.

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 install the relevant libraries to do so:

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