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task-structure-analysis

Here are 26 public repositories matching this topic...

Scindices / volkamerlab--opencadd

A Python library for structural cheminformatics

status-active lang-python domain-structural-biology domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-conda domain-drug-discovery entity-complex role-toolkit scope-swissknife task-featurization

Updated Nov 18, 2025
Python

Scindices / schrodinger--pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Updated Jul 25, 2026
C

Scindices / biopython--biopython

Official git repository for Biopython (originally converted from CVS)

status-active lang-python domain-bioinformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published status-packaged-pypi status-packaged-conda method-statistics role-toolkit scope-swissknife entity-nucleic-acid task-sequence-analysis entity-sequence ecosystem-biopython

Updated Jul 28, 2026
Python

Scindices / rlabduke--MolProbity

Protein and nucleic acid validation service

interface-web lang-perl status-archived interface-cli role-application domain-structural-biology task-structure-analysis entity-protein status-published scope-focused method-statistics entity-nucleic-acid method-rule-based

Updated Mar 7, 2024
Perl

Scindices / cdk--cdk

The Chemistry Development Kit

entity-graph status-active lang-java domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published role-toolkit scope-swissknife task-featurization status-packaged-maven

Updated Jul 7, 2026
Java

Scindices / biotite-dev--biotite

A comprehensive library for computational molecular biology

status-active lang-python domain-bioinformatics domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published status-packaged-pypi status-packaged-conda method-statistics role-toolkit scope-swissknife entity-nucleic-acid task-sequence-analysis entity-sequence

Updated Jul 21, 2026
Python

Scindices / glotzerlab--freud

Powerful, efficient particle trajectory analysis in scientific Python.

status-active role-library lang-python lang-cpp task-structure-analysis interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory entity-crystal domain-materials

Updated Jul 29, 2026
C++

Scindices / RBVI--ChimeraX

Source code for molecular graphics program UCSF ChimeraX

status-active lang-python lang-cpp task-visualization interface-cli domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published method-physics entity-complex scope-swissknife entity-nucleic-acid interface-gui role-viewer

Updated Jul 29, 2026
Python

Scindices / PDB-REDO--dssp

Application to assign secondary structure to proteins

status-active lang-python lang-cpp interface-cli role-application domain-structural-biology task-structure-analysis entity-protein interface-api status-published status-packaged-conda scope-focused method-rule-based

Updated Jun 23, 2026
C++

Scindices / rdkit--mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

entity-graph status-active role-library lang-python interface-cli role-application domain-cheminformatics task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-featurization ecosystem-rdkit

Updated Jun 3, 2026
Python

Scindices / haddocking--pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.

status-active lang-python interface-cli domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published status-packaged-pypi status-packaged-conda role-toolkit scope-swissknife entity-nucleic-acid task-structure-prep method-rule-based

Updated Jun 10, 2026
Python

Scindices / project-gemmi--gemmi

macromolecular crystallography library and utilities

status-active lang-python lang-cpp interface-cli domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published status-packaged-pypi status-packaged-conda method-statistics role-toolkit scope-swissknife task-structure-prep entity-crystal domain-crystallography

Updated Jul 24, 2026
C++

Scindices / RMeli--spyrmsd

📐 Symmetry-corrected RMSD in Python

status-active role-library lang-python interface-cli domain-cheminformatics task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex

Updated Jul 27, 2026
Python

Scindices / BioPandas--biopandas

Working with molecular structures in pandas DataFrames

status-active role-library lang-python domain-structural-biology domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused

Updated May 22, 2026
Python

Scindices / biojava--biojava

📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.

status-active lang-java domain-bioinformatics domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published method-statistics role-toolkit scope-swissknife entity-nucleic-acid task-sequence-analysis entity-sequence status-packaged-maven

Updated Jul 30, 2026
Java

Scindices / Amber-MD--cpptraj

Biomolecular simulation trajectory/data analysis.

status-active lang-cpp interface-cli task-file-io task-structure-analysis entity-protein entity-small-molecule interface-api status-published method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory role-toolkit scope-swissknife

Updated Jul 16, 2026
C++

Scindices / OpenChemistry--avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

status-active lang-python lang-cpp task-visualization domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi role-toolkit scope-swissknife entity-crystal domain-computational-chemistry method-quantum

Updated Jul 30, 2026
C++

Scindices / materialsproject--pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

status-active lang-python interface-cli task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction domain-materials

Updated Jul 29, 2026
Python

Scindices / cctbx--cctbx_project

Computational Crystallography Toolbox

status-active lang-python lang-cpp interface-cli domain-structural-biology task-file-io task-structure-analysis entity-protein interface-api status-published status-packaged-conda method-physics method-statistics role-toolkit scope-swissknife task-structure-prep entity-crystal domain-crystallography

Updated Jul 29, 2026
Python

Scindices / epam--Indigo

Universal cheminformatics toolkit, utilities and database search tools

entity-graph status-active lang-python lang-cpp interface-cli domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda role-toolkit scope-swissknife task-featurization

Updated Jul 29, 2026
C++

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