salam 0.0.1a2

A Python tool for High-Throughput Virtual Screening of organic molecules driven by structural mutation and machine learning.

A Python tool for High-Throughput Virtual Screening of organic molecules driven by structural mutation and machine learning.

!PyPI version !Documentation status

Documentation | Colab Tutorial |

Table of contents:

• Requirements
• Installation
• Getting Started
• About Us
• Citing SALAM

Requirements

SALAM currently supports Python 3.7 and later versions, and requires these packages on any condition.

• joblib
• NumPy
• pandas
• scikit-learn
• SciPy
• rdkit
• DeepChem

The source for this project is available here.

Installation

SALAM can be installed using pip as

pip install salam

Getting Started

The SALAM project maintains a collection of tutorials.

Typical usage is:

python  salam  salam_paras.inp  &>  salam.logfile  &

About Us

SALAM is currently maintained by C. J. Tu. Anyone is free to join and contribute!

Citing SALAM

If you have used SALAM in the course of your research, we ask that you cite it.

There is still no official SALAM publication, the recommended citation is:

SALAM: a HTVS tool for organic materials. https://github.com/yidapa/salam