Stars
A generalized computational framework for biomolecular modeling.
It's a package for evaluation of predicted poses, right?
Fully featured implementation of Routing Transformer
Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.
A conda-smithy repository for lilly-medchem-rules.
One Initialization to Rule them All: Fine-tuning via Explained Variance Adaptation
Official repository for the Boltz biomolecular interaction models
LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering
ai_in_chemistry_workshop
Protein Ligand INteraction Dataset and Evaluation Resource
Calculation of interatomic interactions in molecular structures
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile
Differentiable Euler Characteristic Transform
Scripts that are helpful to setup SWISH simulations (documentation under development, use with caution)
A collection of QM data for training potential functions
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Chemical perception tree automated exploration tool.
Gromacs Implementation of OPLS-AAM Force field
Molecular Dynamic (M.D) with tensorflow: Tensor Graph flow demonstration of the molecular dynamic model