DeepRank / pdb2sqlLinks
Fast and versatile biomolecular structure PDB file parser using SQL queries
☆24Updated 2 years ago
Alternatives and similar repositories for pdb2sql
Users that are interested in pdb2sql are comparing it to the libraries listed below
Sorting:
- Fast, accurate, and deterministic protein side-chain packing☆37Updated 11 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆41Updated 7 months ago
- An open-source library for the analysis of protein interactions.☆33Updated 4 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last month
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Updated 11 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
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆86Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- Docking Tool Benchmarking Workflow☆25Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated 2 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Python package to atom map, correct and suggest enzymatic reactions☆41Updated last year
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 10 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆43Updated last year
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆31Updated last year
- Calculation of interatomic interactions in molecular structures☆84Updated last week
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆117Updated this week
- Enzyme datasets used to benchmark enzyme-substrate promiscuity models☆40Updated 4 years ago
- ☆32Updated last year
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Updated 5 years ago
- ☆47Updated last week
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Updated 3 years ago
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆61Updated 8 months ago