bieniekmateusz

prefect

Prefect is a workflow orchestration framework for building resilient data pipelines in Python.

umap

Uniform Manifold Approximation and Projection

lark

Lark is a parsing toolkit for Python, built with a focus on ergonomics, performance and modularity.

simde

Implementations of SIMD instruction sets for systems which don't natively support them.

rpyc

RPyC (Remote Python Call) - A transparent and symmetric RPC library for python

umap

uMap lets you create maps with OpenStreetMap layers in a minute and embed them in your site.

ml_collections

ML Collections is a library of Python Collections designed for ML use cases.

LucenePlusPlus

Lucene++ is an up to date C++ port of the popular Java Lucene library, a high-performance, full-featured text search engine.

OpenFE

OpenFE: automated feature generation with expert-level performance

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

hera

Hera is an Argo Python SDK. Hera aims to make construction and submission of various Argo Project resources easy and accessible to everyone! Hera abstracts away low-level setup details while still maintaining a consistent vocabulary with Argo. ⭐️ Remember to star!

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

openmm-torch

OpenMM plugin to define forces with neural networks

pint-pandas

Pandas support for pint

Fragmenstein

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

ReinventCommunity

timemachine

Differentiate all the things!

cachey

Caching based on computation time and storage space

molbloom

Molecular bloom filter tool

tblite

Light-weight tight-binding framework

NNPOps

High-performance operations for neural network potentials

physicsml

A package for all physics based/related models

TorsionNet

A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM

torsiondrive

Dihedral scanner with wavefront propagation

msmbuilder2022

Statistical models for biomolecular dynamics

ccpbiosim-2023

Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week

msmexplorer

Data visualizations for biomolecular dynamics

msmaccelerator2

Adaptive Sampling Markov State Model Driven Molecular Dynamics

somd2

SOMD2 molecular dynamics for free energy calculations

enamine-real-search

Wrapper around similarity and substructure searching functionality on enaminestore.com