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📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.
Building modern, elegant and fast Swing applications
Semiempirical Extended Tight-Binding Program Package
Official repository for the Boltz-1 biomolecular interaction model
JUnit Rule for providing an embedded in-memory database for your tests
An Engine-Agnostic Deep Learning Framework in Java
Interactive data analysis and visualisation with chemical intelligence
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Protein structure descriptors and alignment based on 3D Zernike moments.
FlatLaf - Swing Look and Feel (with Darcula/IntelliJ themes support)
Suite of tools for deploying and training deep learning models using the JVM. Highlights include model import for keras, tensorflow, and onnx/pytorch, a modular and tiny c++ library for running mat…
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A fast and easy to use linear algebra library written in Java for dense, sparse, real, and complex matrices.
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
A Python library for building atomic neural networks
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
TornadoVM: A practical and efficient heterogeneous programming framework for managed languages
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io