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

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

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.

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