FlorianSong / BagPypeLinks
Official repository for BagPype - Biomolecular atomistic graph construction software in Python for proteins etc
☆23Updated last year
Alternatives and similar repositories for BagPype
Users that are interested in BagPype are comparing it to the libraries listed below
Sorting:
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated 11 months ago
- Integrated physics-based and ligand-based modeling.☆69Updated 2 months ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆39Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- A benchmark dataset for protein-ligand co-folding prediction☆43Updated 5 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆99Updated last year
- ☆77Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Updated 5 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆58Updated last month
- ☆40Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 8 months ago
- Molecular Set Representation Learning☆50Updated 6 months ago
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- 3D molecular fingerprints☆140Updated 11 months ago
- ☆89Updated last year
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Updated 3 months ago
- Simple, lightweight package for genetic algorithms on molecules☆63Updated last year
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆56Updated last year
- Mordred port in cpp☆53Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 7 months ago
- repository associated to our pipeline for lipid dynamics☆15Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆19Updated 2 years ago