cisert / bcpaffLinks
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
☆12Updated 2 years ago
Alternatives and similar repositories for bcpaff
Users that are interested in bcpaff are comparing it to the libraries listed below
Sorting:
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆75Updated 2 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆28Updated 2 years ago
- Machine learning accelerated docking screens☆57Updated 7 months ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Molecular docking with Alchemical Interaction Grids☆29Updated last week
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- ☆38Updated 4 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆12Updated 5 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆65Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 5 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago