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Stars
A fully open source biomolecular structure prediction model based on AlphaFold3
Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2
Use AutoDock for Ligand-based Virtual Screening
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
The public versio
rareylab / torsions
Forked from PatrickPenner/torsionsServer for torsional analysis of molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Automated Adaptive Absolute alchemical Free Energy calculator
A Python implementation of global optimization with gaussian processes.
Reduce - tool for adding and correcting hydrogens in PDB files
Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch
Python3 translation of AutoDockTools
Google Authenticator link demo for Python
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
Diffusion-based molecule conformer generation
ohuelab / FastLomap
Forked from OpenFreeEnergy/LomapAlchemical mutation scoring map
Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
OpenFE: automated feature generation with expert-level performance
COATI: multi-modal contrastive pre-training for representing and traversing chemical space