Manas02

zed

Code at the speed of thought – Zed is a high-performance, multiplayer code editor from the creators of Atom and Tree-sitter.

py-spy

Sampling profiler for Python programs

helium

Lighter web automation with Python

funcy

A fancy and practical functional tools

sl

SL(1): Cure your bad habit of mistyping

sketch

AI code-writing assistant that understands data content

lammps

Public development project of the LAMMPS MD software package

SiamDW

[CVPR'19 Oral] Deeper and Wider Siamese Networks for Real-Time Visual Tracking

gif

The matplotlib Animation Extension

advent-of-code-rust

🎄Starter template for solving Advent of Code in Rust.

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

dockstring

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

nanoGPT_mlx

Port of Andrej Karpathy's nanoGPT to Apple MLX framework.

LocalRetro

Retrosynthesis prediction for organic molecules with LocalRetro

xsmiles

Visualize atom and non-atom attributions and SMILES strings

PCMol

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

overlapping_assays

Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".

conformalpredictor

Machine learning accelerated docking screens

t-SMILES

molenc

MolEnc: a molecular encoder using rdkit and OCaml.

molecular_time_series

Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9

ECFPinvert

Algorithmic inversion of extended connectivity fingerprints (ECFP)

Fortran-intro

A short introduction to modern Fortran

pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.

Fragment-hit-follow-up-chemistry

A collection of notebooks and scripts for the prediction of follow-up compounds in

tauRAMD

Computation of the drug-target relative residence times from RAMD simulations

CombineMols

Easy to combine two molecules

papyrus-scaffold-visualizer

DILI_Predictor