aolgac

fragsmiles

Workflow employed for fragSMILES analysis and evaluation

chemicalgof

RoseTTAFold-All-Atom

MolPipeline

matcher

Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.

packmol

Packmol - Initial configurations for molecular dynamics simulations

protein_generator

Joint sequence and structure generation with RoseTTAFold sequence space diffusion

ColabDesign

Making Protein Design accessible to all via Google Colab!

pqsar2cpd

pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.

aizynthfinder

A tool for retrosynthetic planning

shap

A game theoretic approach to explain the output of any machine learning model.

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

xsmiles

Visualize atom and non-atom attributions and SMILES strings

mlr-xai-selfies

DiffSBDD

A Euclidean diffusion model for structure-based drug design.

DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

Meeko

Interfacing RDKit and AutoDock

MolVS

Molecule Validation and Standardization

workflows

KNIME workflows developed in project using nodes developed in project.

Screening_sEH_inhibitors

Data sets employed in the work titled: Screening and biological evaluation of soluble epoxide hydrolase (sEH) inhibitors: Assessing the role of hydrophobicity in the pharmacophore-guided search of novel hits

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

equidock_public

EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

DiffDock-1

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Protein-Ligand-Interaction-Graphs

Point-Cloud