Open-source alternatives to Rdkit

Statsmodels is a comprehensive Python library designed for statistical modeling, econometric research, and data analysis. It provides a robust framework for estimating and diagnosing a wide range of statistical models, enabling users to perform rigorous hypothesis testing, regression analysis, and complex data exploration within structured environments. The library distinguishes itself through its support for advanced statistical methodologies, including state space representation for dynamic systems and generalized linear frameworks that accommodate non-normal response variables. It offers s

Biopython is a bioinformatics library for Python providing tools to parse, manipulate, and analyze biological sequences, molecular structures, and phylogenetic trees. It serves as a biological sequence parser for genomic and proteomic data across multiple industry-standard file formats and acts as an interface for querying biological data and citations from NCBI Entrez repositories. The project distinguishes itself through specialized toolkits for protein structure analysis and phylogenetic tree construction. It includes a protein structure analyzer for processing PDB and mmCIF files to calcu

Mesa is an open-source Python library for agent-based modeling, ideal for simulating complex systems and exploring emergent behaviors.

NumPy is a foundational library for scientific computing in Python, providing a comprehensive framework for managing and manipulating large-scale numerical information. It centers on high-performance multidimensional array objects that serve as the primary data structure for complex mathematical operations and data analysis workflows. The library distinguishes itself through specialized mechanisms for handling multidimensional data, including advanced indexing, slicing, and broadcasting techniques that allow for efficient operations across arrays of varying shapes. It utilizes strided metadat

A Python native dynamical system simulation framework in the block diagram paradigm.

PyMC is a Bayesian probabilistic programming framework used for building probabilistic models and performing Bayesian inference. It provides a probabilistic graphical model library for specifying random variables, priors, and likelihood functions, supported by an MCMC sampling engine and variational inference tools to estimate posterior distributions. The framework features a GPU-accelerated inference backend that compiles models into machine code to increase execution speed. It utilizes a backend-agnostic tensor execution model and just-in-time graph compilation to optimize the computation o

SymPy is a Python computer algebra system and symbolic mathematics library. It performs algebraic manipulations, calculus, and equation solving using symbolic representations to achieve exact computations rather than numerical approximations. The library includes a LaTeX expression parser that converts mathematical strings into symbolic representations for computation and formula manipulation. It also incorporates a mathematical benchmarking suite to measure execution speed and detect performance regressions across different software versions. The system provides capabilities for automated m

Colour Science for Python

Astropy is a core Python library for astronomy, providing a unified framework for astronomical data analysis, coordinate and time computations, and physical constants and unit handling. It is designed as a standard tool for the astronomy community, enabling consistent reading, processing, and visualization of FITS files and ASCII tables through a modular subpackage system that shares common interfaces and conventions. The library distinguishes itself through broad interoperability across astronomy software, establishing shared protocols for data exchange and collaboration. It includes a coord

Multibody dynamics tool kit.

PythonRobotics is a comprehensive collection of modular robotics algorithms and educational simulations designed for autonomous navigation, state estimation, and motion control. The project provides a library of standalone implementations for path planning, localization, mapping, and kinematics, serving as a resource for researchers and students to experiment with foundational and advanced robotic theories. The project distinguishes itself through an algorithm-centric design where each module functions as an isolated script, allowing for independent testing and clear pedagogical demonstration

Manim is a scriptable, code-driven framework designed for generating precise technical visualizations and mathematical animations. By using a high-level programming interface, it allows users to define geometric shapes, motion paths, and animation logic that are compiled into high-quality video assets. The system functions as a specialized engine for creating reproducible, data-driven representations of complex mathematical concepts and geometric transformations. The framework distinguishes itself through an interpolation-based engine that calculates intermediate states between keyframes to e

NetworkX is a Python library designed for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks. It provides a comprehensive framework for modeling relationships between entities as graphs, directed graphs, or multigraphs, allowing users to attach arbitrary metadata and properties to nodes and edges. The library distinguishes itself through a modular architecture that decouples graph analysis logic from data storage, utilizing nested dictionaries and adjacency lists to manage topology. It features a pluggable backend system that delegates computat

Numba is a just-in-time compiler that translates high-level Python functions into optimized machine code at runtime. By leveraging the LLVM compiler infrastructure, it provides a framework for accelerating numerical data processing and mathematical computations, enabling performance levels comparable to statically compiled languages. The project distinguishes itself through its ability to perform type-inference-based specialization, which generates machine instructions tailored to the specific data types used during execution. It employs a lazy compilation pipeline that defers translation unt

Parsers and algorithms for computational chemistry logfiles

Master repository for the JGraphT project

Biologically Detailed Brain Cell Modeling in JAX

API reference PyPI

VIVSIM is a Python library for fluid-structure interaction (FSI) simulations based on the immersed boundary -lattice Boltzmann method (IB-LBM). It was originated from a research project requiring efficient simulation codes for studying vortex-induced vibration (VIV) of underwater structures.

Physical units and unit-aware math system for general-purpose brain dynamics modeling

See full documentation for detailed info.

Differentiable spectral modelling of exoplanets/brown dwarfs/M dwarfs using JAX! Read the docs 🐕 or deepwiki for ExoJAX.

Foragax is an Agent-Based Modelling (ABM) package based on JAX. It provides scalable and efficient ABM simulations by leveraging JAX's automatic vectorization and just-in-time compilation capabilities. The main features of Foragax include:

Differentiable Ray Tracing Toolbox for Radio Propagation Simulations

Quickstart | Reference docs | Paper | NeurIPS 2020

Leveraging Taichi Lang to customize brain dynamics operators.