guomei88

guomei88's Stars

• chaidiscovery/chai-lab

  Chai-1, SOTA model for biomolecular structure prediction

  Language:Python965126

• genki-kudo/Pocket-to-Concavity

  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres

  Language:Python122

• durrantlab/gypsum_dl

  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

  Language:Python3811

• hachmannlab/chemml

  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

  Language:Python16029

• aditya1707/ML_StarterKit_CHE596

  End-to-end ML workflow based on the talk I gave in CHE596.

  Language:Jupyter Notebook11

• molstar/molstar

  A comprehensive macromolecular library

  Language:TypeScript635143

• cdsgroup/resp

  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

  Language:Python268

• hesther/espsim

  Scoring of shape and ESP similarity with RDKit

  Language:Jupyter Notebook20548

• czodrowskilab/VSFlow

  Language:Python8219

• maabuu/posebusters

  Plausibility checks for generated molecule poses.

  Language:Python21113

• basf/MolPipeline

  Language:Python904

• igashov/DiffLinker

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

  Language:Python29040

• gcorso/DiffDock

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

  Language:Python1k251

• Aouidate/Chemoinformatics-tutos

  Compilation of chemoinformatics and machine learning techniques

  Language:Jupyter Notebook5010

• GilbertoPPereira/PROTACability

  Language:Shell102

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook784138

• AstraZeneca/jazzy

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

  Language:Python756

• hardsphere/potency-envelope

  Language:Jupyter Notebook54

• coleygroup/molpal

  active learning for accelerated high-throughput virtual screening

  Language:Jupyter Notebook15936

• HannesStark/EquiBind

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

  Language:Python473109

• MolecularAI/Lib-INVENT

  Language:Jupyter Notebook5530

• KeenThera/SECSE

  Systemic Evolutionary Chemical Space Exploration for Drug Discovery

  Language:Python7818

• volkamerlab/teachopencadd

  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

  Language:Jupyter Notebook750200