Pinned Repositories
alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
CS2Structure
Tools for extracting structural information from NMR chemical shift data
LARMORCA
Cα-based Protein Backbone Chemical Shift Predictor
nvmath-python
NVIDIA Math Libraries for the Python Ecosystem
PCASA
Protein CA-based Solvent Accessibilities (PCASA)
PyShifts
Pyshifts: A Pymol Plugin for Chemical Shift-Based Analysis of Biomolecular Ensembles
RNACavityMiner
Classifiers to Mine For Ligandable Binding Cavity in RNA
rnaglib
Deep learning datasets for RNA 3D and 2.5D structures.
RNAPosers
A Set of Machine Learning Classifiers For RNA Containing Complexes
SampleDock
Molecular design framework the merges generative AI and molecular docking
atfrank's Repositories
atfrank/alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
atfrank/nvmath-python
NVIDIA Math Libraries for the Python Ecosystem
atfrank/RNACavityMiner
Classifiers to Mine For Ligandable Binding Cavity in RNA
atfrank/rnaglib
Deep learning datasets for RNA 3D and 2.5D structures.
atfrank/acegen-open
Language models for drug discovery using torchrl
atfrank/AFsample2
Modelling protein conformational landscape with Alphafold
atfrank/boltz
Official repository for the Boltz-1 biomolecular interaction model
atfrank/chai-lab
Chai-1, SOTA model for biomolecular structure prediction
atfrank/ColabDesign
Making Protein Design accessible to all via Google Colab!
atfrank/comptox_analysis
atfrank/cosolvkit
CosolvKit is a versatile tool for cosolvent MD preparation and analysis
atfrank/denss
Calculate electron density from a solution scattering profile
atfrank/featuredock
FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
atfrank/FradNMI
atfrank/haddock3
Official repo of the modular BioExcel version of HADDOCK
atfrank/HessFit
atfrank/LarmorD_New
RNA and now Protein Chemical Shifts Predictor
atfrank/lightweight-registration
atfrank/molli
Molecular Library Toolbox
atfrank/protein-dpo
Aligning protein generative models with experimental fitness
atfrank/ProteinMPNN
Code for the ProteinMPNN paper
atfrank/rna-backbone-design
Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design
atfrank/RNADiffFold
atfrank/RNAgrail
atfrank/rnamigos2
Rapid structure-based virtual screening for RNA targets.
atfrank/SPRank
Knowledge-based scoring function for RNA-ligand binding mode predictoin and virtual screening
atfrank/streamd
Automate MD associated calculations
atfrank/TERP
Thermodynamically Explainable Representations of AI and other black-box Paradigms
atfrank/Umol
Protein-ligand structure prediction
atfrank/VSFlow