MoleculeKit: Your favorite molecule manipulation kit
☆236Apr 2, 2026Updated last week
Alternatives and similar repositories for moleculekit
Users that are interested in moleculekit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆488Mar 30, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆695Jan 7, 2026Updated 3 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆319Jan 7, 2026Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Converts an xyz file to an RDKit mol object☆299Jan 22, 2025Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆345Mar 21, 2026Updated 3 weeks ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- PDBFixer fixes problems in PDB files☆637Mar 10, 2026Updated last month
- ☆37Mar 21, 2021Updated 5 years ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆886Feb 26, 2026Updated last month
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆388Sep 16, 2025Updated 6 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- CReM: chemically reasonable mutations framework☆265Mar 17, 2026Updated 3 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆268Feb 10, 2026Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆230Jan 20, 2026Updated 2 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated last month
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- A Python Package for Protein Dynamics Analysis☆536Mar 9, 2026Updated last month
- Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)☆106Dec 7, 2023Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆387Mar 30, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆668Oct 30, 2025Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 5 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- A Python package for calculating molecular features☆221Mar 6, 2026Updated last month
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆410Apr 3, 2026Updated last week
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆190Jan 22, 2026Updated 2 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆981Apr 1, 2026Updated last week
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated 11 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆76Sep 23, 2025Updated 6 months ago
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- Interface for AutoDock, molecule parameterization☆352Mar 31, 2026Updated last week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆167Updated this week
- Explainer for black box models that predict molecule properties☆348Apr 1, 2026Updated last week
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆323Jan 4, 2024Updated 2 years ago