Structure Prediction Python Packages

prospr

Prospr is a universal toolbox for protein structure prediction within the HP-model. The Python package is based on a C++ core, which gives Prospr its high performance. The C++ core is made available as a separate zip file to facilitate high-performance computing applications. The package comes with many prediction algorithms and datasets to use.

seqfold

nucleic acid folding

colabfold

Making Protein folding accessible to all!

squarna

RNA secondary structure prediction tool

evcouplings

Evolutionary couplings from protein and RNA sequence alignments

agraphx

A graph exploration code for chemical structure prediction

airsspy

Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)

posebench

Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)

jaxfvld

Small, fast, fully differentiable antibody Fv structure predictor in JAX. ~0.76M parameters, matches IgFold on CDR-H3, folds an Fv in ~0.8s on CPU.

pyprot

A set of libraries for aligning, profiling, and predicting the structure of proteins