☆16May 11, 2016Updated 9 years ago
Alternatives and similar repositories for Open-Source-Molecular-Modelling
Users that are interested in Open-Source-Molecular-Modelling are comparing it to the libraries listed below
Sorting:
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Open source library to work with molecular systems☆13Updated this week
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- ☆11Oct 23, 2025Updated 4 months ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 7 years ago
- Simulation code for the prediction of RNA structures.☆13Jan 21, 2025Updated last year
- ☆12Dec 10, 2020Updated 5 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- ☆13Jul 11, 2017Updated 8 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Dec 29, 2025Updated 2 months ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated 11 months ago
- ☆10Apr 22, 2019Updated 6 years ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- SMILES Toolkit☆25Jul 9, 2025Updated 8 months ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 7 months ago
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 8 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Pipeline for protein folding using PconsC and Rosetta☆18May 21, 2018Updated 7 years ago
- Flexible storage of chemical topology for molecular simulation☆68Updated this week
- Integrating R and the CDK☆44Nov 30, 2025Updated 3 months ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆34Sep 20, 2021Updated 4 years ago
- ☆12Mar 21, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆65Dec 22, 2025Updated 2 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago