openmm / pdbfixerLinks
PDBFixer fixes problems in PDB files
☆572Updated 5 months ago
Alternatives and similar repositories for pdbfixer
Users that are interested in pdbfixer are comparing it to the libraries listed below
Sorting:
- Cloud-based molecular simulations for everyone☆442Updated this week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆380Updated 11 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆437Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆575Updated 2 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆316Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆271Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆317Updated last week
- Collected scripts for Pymol☆489Updated 3 weeks ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆344Updated 3 weeks ago
- A Python Package for Protein Dynamics Analysis☆493Updated last week
- A dependency-free cross-platform swiss army knife for PDB files.☆426Updated last month
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆271Updated last year
- A deep learning framework for molecular docking☆762Updated 2 weeks ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆353Updated 2 months ago
- HTMD: Programming Environment for Molecular Discovery☆267Updated 2 months ago
- Interface for AutoDock, molecule parameterization☆273Updated last week
- AutoDock for GPUs and other accelerators☆512Updated 6 months ago
- A Python API for the RCSB Protein Data Bank (PDB)☆329Updated 2 months ago
- Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design☆600Updated last year
- Tutorials to learn how to work with the RDKit☆294Updated 2 years ago
- Plausibility checks for generated molecule poses.☆314Updated 3 weeks ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆306Updated last year
- Application to assign secondary structure to proteins☆206Updated last week
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆315Updated 3 weeks ago
- AutoDock Vina☆789Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆902Updated last week
- Official Python client for accessing ChEMBL API☆412Updated 7 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆356Updated this week
- Public RFDiffusionAA repo☆433Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆552Updated last week