simonbray

simonbray's Stars

• google/python-fire

  Python Fire is a library for automatically generating command line interfaces (CLIs) from absolutely any Python object.

  Language:Python27.1k3693221.4k

• nashsu/FreeAskInternet

  FreeAskInternet is a completely free, PRIVATE and LOCALLY running search aggregator & answer generate using MULTI LLMs, without GPU needed. The user can ask a question and the system will make a multi engine search and combine the search result to LLM and generate the answer based on search results. It's all FREE to use.

  Language:Python8.5k5380896

• aqlaboratory/openfold

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

  Language:Python2.8k49354547

• gcorso/DiffDock

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

  Language:Python1.1k18229263

• baker-laboratory/RoseTTAFold-All-Atom

  Language:Python64711126118

• Discngine/fpocket

  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

  Language:C2982611862

• rdk/p2rank

  P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

  Language:Groovy25196234

• alanwilter/acpype

  OFFICIAL: AnteChamber PYthon Parser interfacE

  Language:Python20684648

• MorganCThomas/MolScore

  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

  Language:Python14821324

• microsoft/molskill

  Extracting medicinal chemistry intuition via preference machine learning

  Language:Python104669

• swansonk14/admet_ai

  Training and prediction scripts for Chemprop models trained on ADMET datasets

  Language:HTML9751326

• AstraZeneca/jazzy

  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

  Language:Python772186

• choderalab/openmoltools

  An open set of tools for automating tasks relating to small molecules

  Language:Python632313830

• HITS-MCM/MD-IFP

  MD trajectory analysis using protein-ligand Interaction Fingerprints

  Language:Jupyter Notebook6251118

• PointSite/PointSite

  PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms

  Language:C++526812

• rwmontalvao/Melodia_py

  Protein Structure Analysis

  Language:Python51304

• healx/lig3dlens

  Language:Python50152

• AustinT/mol_ga

  Simple, lightweight package for genetic algorithms on molecules

  Language:Python45133

• prcurran/hotspots

  A knowledge-based method for determining small molecule binding "hotspots".

  Language:Python3585718

• biotite-dev/hydride

  Adding hydrogens to molecular models

  Language:Python34285

• TuomoKalliokoski/HASTEN

  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening

  Language:Python34441

• biocryst/biozernike

  Protein structure descriptors and alignment based on 3D Zernike moments.

  Language:Java334611

• ekraka/SSnet

  Language:Python19139

• eth-cscs/sshservice-cli

  Language:Shell179615

• moldyn/dcTMD

  Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.

  Language:Python14010

• CBDD/pyMDmix

  Language:Python133211

• koji11235/AQDnet

  Language:Python11102

• rmlockwood/FLExTrans

  Machine Translation using FLEx, Apertium, and STAMP

  Language:Python1074452

• maxall41/RustSASA

  A Rust library for calculating the SASA/ASA for each atom in a protein. Based on the Shrake & Rupley algorithm.

  Language:Rust7102

• michellab/AMMo

  Language:Python5401