nanome-ai / plugin-esp

Calculate ElectroStatic Potential Maps using APBS

Nanome - Electrostatic Potential

A Nanome Plugin to calculate electrostatic potential map.

Dependencies

Docker

When running outside of Docker:

This plugin requires APBS-PDB2PQR installed and add execution path to one of the following

1. environment variables APBS and PDB2PQR
2. environment variable PATH
3. in esp_config.py

Installation instructions for APBS-PDB2PQR can be found here

Usage

To run Electrostatic Potential in a Docker container:

$ cd docker
$ ./build.sh
$ ./deploy.sh -a <plugin_server_address> [optional args]

Development

To run Electrostatic Potential with autoreload:

$ python3 -m pip install -r requirements.txt
$ python3 run.py -r -a <plugin_server_address> [optional args]

License

MIT