erolic

erolic's Stars

• deepmodeling/Uni-Mol

  Official Repository for the Uni-Mol Series Methods

  Language:Python67316159119

• gnina/gnina

  A deep learning framework for molecular docking

  Language:C++60030208144

• anazalea/pySankey

  create sankey diagrams with matplotlib

  Language:Jupyter Notebook249152795

• isayevlab/Auto3D_pkg

  Auto3D generates low-energy conformers from SMILES/SDF

  Language:Python148123833

• molmod/psiflow

  scalable molecular simulation

  Language:Python1176257

• isayevlab/AIMNet2

  Language:Python8093023

• openmm/openmm-ml

  High level API for using machine learning models in OpenMM simulations

  Language:Python80145125

• clauswilke/PeptideBuilder

  A simple Python library to generate model peptides

  Language:Python7882931

• michellab/a3fe

  Automated Adaptive Absolute alchemical Free Energy calculator

  Language:Python55456

• levinthal/Pallatom

  Language:Python453

• Bitbol-Lab/ProtMamba-ssm

  ProtMamba: a homology-aware but alignment-free protein state space model

  Language:Jupyter Notebook44287

• Graylab/AlphaRED

  AlphaFold-initiated replica exchange protein docking

  Language:Python40356

• MolecularAI/maize

  A graph-based workflow manager for computational chemistry pipelines

  Language:Python33612

• DrugBud-Suite/DockM8

  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

  Language:Jupyter Notebook312374

• fmaschietto/mdigest

  Language:Python283310

• giaguaro/PROTACable

  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs

  Language:Python27312

• tiantz17/PocketAnchor

  Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction

  Language:Python27446

• ELELAB/pyinteraph2

  development repository for PyInteraph2

  Language:Python215498

• xuhuihuang/featuredock

  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

  Language:Jupyter Notebook217

• chonglab-pitt/wedap

  Weighted Ensemble Data Analysis and Plotting

  Language:Python19101

• mqcomplab/PRIME

  protein structure prediction with precision

  Language:Python16201

• Multiscale-Modelling-of-Complex-Systems/Native-contacts-determination-from-MD

  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU approach (http://pomalab.ippt.pan.pl/GoContactMap/).

  Language:Tcl151

• genki-kudo/Pocket-to-Concavity

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

  Language:Python122

• urban233/PySSA

  Python rich client for visual protein Sequence to Structure Analysis

  Language:Python121111

• peter-i-frazier/pool

  POOL (Peptide Optimization with Optimal Learning): code for "Discovering de novo peptide substrates for enzymes using machine learning"

  Language:R10206

• tiantz17/CARA

  Benchmarking compound activity prediction for real-world drug discovery applications

  Language:Python80

• genki-kudo/SINCHO-H2L

  Language:Python7101

• zoranstefanic/MDavocado

  MDavocado - program for visualization of molecular dynamics trajectories

  Language:Python70

• Hekstra-Lab/colav

  Calculate protein structural representations (dihedral angles, CA pairwise distances, and strain analysis) for downstream analysis (e.g., PCA, t-SNE, or UMAP).

  Language:Jupyter Notebook4201

• ELELAB/PyInKnife2

  New version of the PyInKnife tool

  Language:Python25102