splif-sim

Interaction fingerprints for ligand binding mode identification

This file will become your README and also the index of your documentation.

Developer Guide

If you are new to using nbdev here are some useful pointers to get you started.

Install splif_sim in Development mode

# make sure splif_sim package is installed in development mode
$ pip install -e .

# make changes under nbs/ directory
# ...

# compile to have changes apply to splif_sim
$ nbdev_prepare

Usage

Installation

Install latest from the GitHub repository:

$ pip install git+https://github.com/roshkjr/splif-sim.git

or from conda

$ conda install -c roshkjr splif_sim

or from pypi

$ pip install splif_sim

Documentation

Documentation can be found hosted on this GitHub repository’s pages. Additionally you can find package manager specific guidelines on conda and pypi respectively.

How to use

Fill me in please! Don’t forget code examples:

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