molecule · PyPI
Nov 10, 2025 · Molecule is an Ansible testing framework designed for developing and testing Ansible collections, playbooks, and roles. Molecule leverages standard Ansible features …
torch-molecule · PyPI
Oct 8, 2025 · torch-molecule is a package that facilitates molecular discovery through deep learning, featuring a user-friendly, sklearn -style interface. It includes model checkpoints for …
moleculekit · PyPI
Project description MoleculeKit A molecule manipulation library Getting started Installing moleculekit With pip pip install moleculekit With conda Installation Instructions Using …
molecule-generation · PyPI
Jan 5, 2024 · MoLeR: A Model for Molecule Generation This repository contains training and inference code for the MoLeR model introduced in Learning to Extend Molecular Scaffolds …
molecule-resolver · PyPI
A package to use several web services to find molecule structures, synonyms and CAS.
moleculetda · PyPI
Aug 28, 2022 · Toolkit for using topological data analysis representations.moleculetda A framework to use topological data analysis to extract topological information from a structure …
molmass · PyPI
Nov 11, 2025 · Molmass is a Python library, console script, and web application to calculate the molecular mass (average, nominal, and isotopic pure), the elemental composition, and the …
molgeom · PyPI
May 5, 2025 · Merge molecule geometries. Visualize molecular geometries: Display molecules in your Jupyter Notebook or browser using 3Dmol.js. Command-line interface: molgeom …
molecule-plugins · PyPI
Aug 12, 2025 · To install these you need to install the extras for each plugin, like pip3 install 'molecule-plugins[azure]'. Before installing these plugins be sure that you uninstall their old …
safe-mol · PyPI
Oct 28, 2023 · S equential A ttachment-based F ragment E mbedding (SAFE) is a novel molecular line notation that represents molecules as an unordered sequence of fragment …