matteoferla / rdkit_to_params
Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
☆25Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for rdkit_to_params
- RF-Score-VS binary☆30Updated 5 years ago
- An open-source library for the analysis of protein interactions.☆29Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆29Updated last week
- Some scripts that I keep using over and over.☆18Updated 7 months ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆16Updated 9 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆60Updated 2 months ago
- ☆31Updated 6 months ago
- PyDock Tutorial☆30Updated 6 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆37Updated last week
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆15Updated 3 years ago
- ☆24Updated last year
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆23Updated 9 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆25Updated 4 months ago
- ☆30Updated 7 months ago
- A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking☆24Updated 7 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated 11 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- ☆84Updated last year
- Bioinformatics and Cheminformatics protocols for peptide analysis☆35Updated last year
- ☆31Updated 3 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆49Updated 2 weeks ago
- scripts to find PBD structures for cancer driver proteins☆29Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Extract ligand binding sites from PDB. Match the binding sites to de novo scaffolds.☆11Updated 3 years ago
- ☆12Updated last year
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week