Inorganic molecular graph interpretation, modification and conformer generation

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Development Status
- 5 - Production/Stable
Intended Audience
- Science/Research
License
- OSI Approved :: BSD License
Natural Language
- English
Programming Language
- C++
- Python :: 3
Topic
- Scientific/Engineering :: Chemistry

Project description

Molassembler library

Overview

Molassembler is a C++ library that aims to facilitate crossings between Cartesian and graph representations of molecules. It provides the necessary functionality to represent a molecule as a graph, modify it in graph space, and generate coordinates from graphs. It can capture the absolute configuration of multidentate and haptic inorganic molecules from positional data and generate non-superposable stereopermutations as output.

Project details

These details have not been verified by PyPI

Project links

Homepage

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

Development Status
- 5 - Production/Stable
Intended Audience
- Science/Research
License
- OSI Approved :: BSD License
Natural Language
- English
Programming Language
- C++
- Python :: 3
Topic
- Scientific/Engineering :: Chemistry

Release history Release notifications | RSS feed

This version

2.0.1

Nov 20, 2023

2.0.0

May 12, 2023

1.2.1

Aug 12, 2022

1.2.0

Jun 23, 2022

1.1.0

Dec 15, 2021

1.0.0

Nov 27, 2020

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scine_molassembler-2.0.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.6 MB view hashes)

Uploaded Nov 20, 2023 CPython 3.11 manylinux: glibc 2.17+ x86-64

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Uploaded Nov 20, 2023 CPython 3.10 manylinux: glibc 2.17+ x86-64

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Uploaded Nov 20, 2023 CPython 3.9 manylinux: glibc 2.17+ x86-64

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Uploaded Nov 20, 2023 CPython 3.8 manylinux: glibc 2.17+ x86-64

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Uploaded Nov 20, 2023 CPython 3.7m manylinux: glibc 2.17+ x86-64

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Uploaded Nov 20, 2023 CPython 3.6m manylinux: glibc 2.17+ x86-64

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