Interaction Fingerprints for protein-ligand complexes and more
☆536Aug 1, 2026Updated last month
Alternatives and similar repositories for ProLIF
Users that are interested in ProLIF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆712Jul 3, 2026Updated last month
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆286Oct 30, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆965Jun 29, 2026Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,058Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated 2 months ago
- Interface for AutoDock, molecule parameterization☆386Updated this week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 5 months ago
- PDBFixer fixes problems in PDB files☆672Mar 10, 2026Updated 5 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆458Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆240Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆380Jul 31, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176May 22, 2026Updated 3 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- CReM: chemically reasonable mutations framework☆284Updated this week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆502Mar 9, 2026Updated 5 months ago
- The Open Free Energy toolkit☆325Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆339Updated this week
- Plausibility checks for generated molecule poses.☆401Mar 7, 2026Updated 5 months ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆407Aug 3, 2026Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 9 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automated Adaptive Absolute alchemical Free Energy calculator☆126Jul 28, 2026Updated last month
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 8 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated 2 months ago
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years ago
- Cloud-based molecular simulations for everyone☆503Aug 26, 2026Updated last week
- ☆101Feb 24, 2025Updated last year
- HTMD: Programming Environment for Molecular Discovery☆276Updated this week
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆407Nov 16, 2023Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 4 months ago
- ☆102Aug 23, 2024Updated 2 years ago
- Molecular Processing Made Easy.☆546May 20, 2026Updated 3 months ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,570May 2, 2025Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆196Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆379Aug 5, 2026Updated 3 weeks ago