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205 repositories
cclib--cclib
PublicParsers and algorithms for computational chemistry logfilesbiojava--biojava
Public:book::microscope::coffee: BioJava is an open-source project dedicated to providing a Java library for processing biological data.- Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, mate…
broadinstitute--gatk
PublicOfficial code repository for GATK versions 4 and upcctbx--cctbx_project
PublicComputational Crystallography Toolboxscverse--anndata
Publicmolstar--molstar
PublicRBVI--ChimeraX
PublicSource code for molecular graphics program UCSF ChimeraXdeepmodeling--deepmd-kit
PublicA deep learning package for many-body potential energy representation and molecular dynamicsepam--ketcher
Publicepam--Indigo
PublicUniversal cheminformatics toolkit, utilities and database search toolsglotzerlab--freud
PublicPowerful, efficient particle trajectory analysis in scientific Python.OpenFreeEnergy--openfe
Public- Toolbox for molecular animations in Blender, powered by Geometry Nodes.
mdtraj--mdtraj
PublicAn open library for the analysis of molecular dynamics trajectoriesAcellera--htmd
PublicHTMD: Programming Environment for Molecular Discoverygromacs--gromacs
PublicPublic/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for cod…Acellera--moleculekit
PublicMoleculeKit: Your favorite molecule manipulation kit- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic stru…
DerrickWood--kraken2
PublicThe second version of the Kraken taxonomic sequence classification systemBiohub--esm
Publiclammps--lammps
PublicPublic development project of the LAMMPS MD software packagescikit-bio--scikit-bio
Publicscikit-bio: a community-driven Python library for bioinformatics, providing versatile data structures, algorithms and educational resources.scverse--scanpy
PublicSingle-cell analysis in Python. Scales to >100M cells.samtools--htslib
PublicC library for high-throughput sequencing data formats- SchNetPack - Deep Neural Networks for Atomistic Systems
samtools--samtools
PublicTools (written in C using htslib) for manipulating next-generation sequencing datauibcdf--molsysmt
PublicOpen source library to work with molecular systems
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