Stars
RadonPy is a Python library to automate physical property calculations for polymer informatics.
An extremely fast Python package and project manager, written in Rust.
Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
FAIR Chemistry's library of machine learning methods for chemistry
Corresponding dataset and tools for the AdsorbML manuscript.
Single source of truth with requirements for pip and conda
FiPy is a Finite Volume PDE solver written in Python
Library and command-line utility for rendering projects templates.
Allows you to maintain all the necessary cruft for packaging and building projects separate from the code you intentionally write. Built on-top of, and fully compatible with, CookieCutter.
A Python package for performing pore network modeling of porous media
Ray is a unified framework for scaling AI and Python applications. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Keep templated projects in sync with their template
Basic models for the Computational Molecular Sciences (CMS)
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Pydantic model and dataclasses.dataclass generator for easy conversion of JSON, OpenAPI, JSON Schema, and YAML data sources.
Specification and tools for representing HDF5 in JSON
Prototyping toolkit for multiscale molecular dynamics
Tools for implementing and consuming OPTIMADE APIs in Python
Automated tools for submitting molecules to QCFractal
A dissipative particle dynamics (DPD) project.