mol2grid

Python package to insert a ligand in a 3D grid, created based on its respective receptor, considering each atom type as an integer

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Project description

Python package to insert a molecule in a 3D grid, considering each atom type as an integer.

Requirements

Python 3.6+
NumPy 1.19.4+
toml 0.10.2+

Installation

To install the latest release on PyPI, run:

pip install mol2grid

To install the latest developmental version, run:

git clone https://github.com/jvsguerra/mol2grid.git
pip install mol2grid

Usage

Todo

License

The software is licensed under the terms of the GNU General Public License version 3 (GPL3) and is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

Project details

These details have not been verified by PyPI

Project links

GitHub Statistics

View statistics for this project via Libraries.io, or by using our public dataset on Google BigQuery

Release history Release notifications | RSS feed

0.1.4

May 19, 2021

0.1.3

May 19, 2021

0.1.2

May 18, 2021

0.1.1

May 18, 2021

This version

0.1.0

May 18, 2021

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mol2grid-0.1.0-cp39-cp39-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (144.5 kB view hashes)

Uploaded May 18, 2021 CPython 3.9 manylinux: glibc 2.12+ x86-64

mol2grid-0.1.0-cp38-cp38-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (144.7 kB view hashes)

Uploaded May 18, 2021 CPython 3.8 manylinux: glibc 2.12+ x86-64

mol2grid-0.1.0-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (143.9 kB view hashes)

Uploaded May 18, 2021 CPython 3.7m manylinux: glibc 2.12+ x86-64

mol2grid-0.1.0-cp36-cp36m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (143.0 kB view hashes)

Uploaded May 18, 2021 CPython 3.6m manylinux: glibc 2.12+ x86-64

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