optrs

Molecular molecule optimization with forcefields

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Project description

alt text

optrs is a lightweight molecular mechanics optimisation code written in rust.

Installation

Install the binary with

pip install optrs

or the Python API.

Usage

Optimise a molecule provided as a .xyz file

optrs molecule.xyz

which will generate opt.xyz in working directory. API examples.

Features

UFF forcefield
RB forcefield
3D structure generation
Steepest decent optimisation

Project details

These details have not been verified by PyPI

Project links

Homepage

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

This version

0.1.1

Aug 28, 2023

0.1.0

Jun 6, 2022

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optrs-0.1.1.tar.gz (674.4 kB view hashes)

Uploaded Aug 28, 2023 Source

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optrs-0.1.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (467.5 kB view hashes)

Uploaded Aug 28, 2023 CPython 3.11 manylinux: glibc 2.17+ x86-64

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Uploaded Aug 28, 2023 CPython 3.11 macOS 10.7+ x86-64

optrs-0.1.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (467.5 kB view hashes)

Uploaded Aug 28, 2023 CPython 3.10 manylinux: glibc 2.17+ x86-64

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Uploaded Aug 28, 2023 CPython 3.10 macOS 11.0+ ARM64

optrs-0.1.1-cp310-cp310-macosx_10_7_x86_64.whl (474.6 kB view hashes)

Uploaded Aug 28, 2023 CPython 3.10 macOS 10.7+ x86-64

optrs-0.1.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (467.5 kB view hashes)

Uploaded Aug 28, 2023 CPython 3.9 manylinux: glibc 2.17+ x86-64

optrs-0.1.1-cp39-cp39-macosx_10_7_x86_64.whl (474.6 kB view hashes)

Uploaded Aug 28, 2023 CPython 3.9 macOS 10.7+ x86-64

optrs-0.1.1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (467.5 kB view hashes)

Uploaded Aug 28, 2023 CPython 3.7m manylinux: glibc 2.17+ x86-64

Hashes for optrs-0.1.1.tar.gz

Hashes for optrs-0.1.1.tar.gz
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Hashes for optrs-0.1.1-cp310-cp310-macosx_10_7_x86_64.whl

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