Alternatives and similar repositories for mole_public:

Users that are interested in mole_public are comparing it to the libraries listed below

• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆46Updated 2 months ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆58Updated 2 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆56Updated 2 months ago
• tiwarylab / GrASP
  Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
  ☆50Updated last week
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 3 weeks ago
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆63Updated last week
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated 3 weeks ago
• THGLab / LP-PDBBind
  ☆38Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆20Updated 2 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆80Updated 5 months ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆56Updated 3 months ago
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆27Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆45Updated last week
• molML / traversing_chem_space
  ☆22Updated 7 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆47Updated 2 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆82Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆49Updated 3 weeks ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆40Updated 2 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆36Updated 2 weeks ago
• aivant / ShapeLinker
  ☆22Updated 10 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 6 months ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆33Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆74Updated 2 months ago
• compsciencelab / mdCATH
  This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…
  ☆40Updated 4 months ago
• bpmunson / polygon
  POLYGON VAE For de novo Polypharmacology
  ☆33Updated 3 weeks ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆53Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 5 months ago