PDBeurope / ccdutilsLinks
A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit
☆75Updated 3 months ago
Alternatives and similar repositories for ccdutils
Users that are interested in ccdutils are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆88Updated last week
- ☆70Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- Calculation of interatomic interactions in molecular structures☆118Updated last year
- ☆22Updated 10 months ago
- Trusted force field files for gromacs☆68Updated last year
- ☆47Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆31Updated last week
- ☆67Updated 9 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last month
- ☆101Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 3 months ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆41Updated 7 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆117Updated this week
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 8 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- FreeSASA Python Module☆59Updated 6 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆80Updated 3 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆33Updated last week
- A benchmark for 3D biomolecular structure prediction models☆69Updated 8 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆39Updated last year
- A benchmark dataset for protein-ligand co-folding prediction☆45Updated 5 months ago
- ☆54Updated 2 months ago
- ☆37Updated 2 years ago