LQTAgridPy
LQTAgridPy is a python version of LQTAgrid, a practical application of 4D QSAR analysis methodology developed at Universidade de Campinas. The main difference is that LQTAgridPy has a command line interface and it is written in Python :).
In a study of QSAR main goal is to find quantitative relations between chemical structure, ie, physicochemical, structural and conformational properties and biological response through a mathematical model. These relationships help to understand and explain the mechanism of action of a drug without a molecular level and allow the planning and development of new compounds that exhibit desirable biological properties.
Installation
Install the latest stable version of LQTAgridPy with the python package manager pip
:
$ pip install lqtagridpy
Usage
$ python lqtagrid.py --help
Usage: lqtagrid.py [OPTIONS]
LQTAgridPy is a python version of LQTAgrid, a practical application of 4D
analysis methodology developed at Universidade de Campinas.
More: https://github.com/rougeth/LQTAgridPy
Options:
--mols <path> files path, gro and itp. [required]
-c, --coordinates <x> <y> <z> Coordinates of the box. [required]
-d, --dimensions <x> <y> <z> Dimensions of the box. [required]
-a, --atom [atom] Atom of proof. [required]
-s, --step <x> Steps for navegation on matrix. [required]
-h, --help Show this message and exit.