matteoferla / rdkit_to_paramsLinks
Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
☆36Updated 2 weeks ago
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:
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆45Updated last month
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 7 months ago
- ☆48Updated this week
- Fully automated high-throughput MD pipeline☆86Updated last week
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- ☆70Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated this week
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- ☆57Updated 9 months ago
- ☆45Updated last month
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last month
- ☆37Updated 2 years ago
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 9 months ago
- ☆42Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆65Updated 2 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆66Updated 2 months ago
- Molecular Dynamics for Experimentalists☆65Updated last month
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆42Updated last year
- AutoDock CrankPep for peptide and disordered protein docking☆55Updated 2 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆115Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆31Updated last week
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆68Updated last month
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated 3 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 6 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆75Updated last month
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆64Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆55Updated 6 months ago
- Modelling of Large Protein Complexes☆39Updated 5 months ago