task-interaction-analysis

Here are 7 public repositories matching this topic...

Scindices / chemosim-lab--ProLIF

Interaction Fingerprints for protein-ligand complexes and more

status-active role-library lang-python domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex ecosystem-rdkit task-interaction-analysis

Updated Jul 27, 2026
Python

Scindices / PDBeurope--arpeggio

Star

Calculation of interatomic interactions in molecular structures

role-library lang-python status-archived interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis

Updated Sep 3, 2024
Python

Scindices / getcontacts--getcontacts

Star

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

status-active lang-python interface-cli role-application domain-structural-biology entity-protein status-published scope-focused entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory method-rule-based task-interaction-analysis

Updated Jun 28, 2026
Python

Scindices / pharmai--plip

Star

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

status-active lang-python interface-cli role-application domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis

Updated Jul 3, 2026
Python

Scindices / oddt--oddt

Star

Open Drug Discovery Toolkit

lang-python status-archived domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery task-docking method-machine-learning entity-complex role-toolkit scope-swissknife task-featurization task-interaction-analysis

Updated Dec 13, 2022
Python

Scindices / dwhswenson--contact_map

Star

Contact map analysis for biomolecules; based on MDTraj

status-active role-library lang-python domain-structural-biology entity-protein interface-api status-published status-packaged-pypi status-packaged-conda scope-focused entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory method-rule-based task-interaction-analysis

Updated May 9, 2026
Python

Scindices / BHM-Bob--fplip

Star

Fast and All atom Protein-Ligand Interaction Profiler

status-active role-library lang-python interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-packaged-pypi scope-focused domain-drug-discovery entity-complex task-trajectory-analysis entity-trajectory method-rule-based interface-gpu task-interaction-analysis

Updated Jul 27, 2026
Python

Add this topic to your repo

To associate your repository with the task-interaction-analysis topic, visit your repo's landing page and select "manage topics."

Learn more