matteoferla / rdkit_to_paramsLinks
Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
☆34Updated last year
Alternatives and similar repositories for rdkit_to_params
Users that are interested in rdkit_to_params are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆34Updated 5 months ago
- ☆92Updated 4 months ago
- Ligand-Protein Interaction Mapping☆56Updated 2 months ago
- Molecular Dynamics for Experimentalists☆58Updated this week
- ☆68Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 3 months ago
- ☆40Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆63Updated 3 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆70Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆20Updated last year
- Calculation of interatomic interactions in molecular structures☆75Updated 3 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 6 months ago
- ☆45Updated 2 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆78Updated last week
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 8 months ago
- ☆33Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- FreeSASA Python Module☆55Updated last year
- PyDock Tutorial☆32Updated 7 years ago
- Modelling of Large Protein Complexes☆37Updated last year
- ☆50Updated 3 weeks ago
- ☆37Updated 2 weeks ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆73Updated 10 months ago