Alternatives and similar repositories for acegen-open

Users that are interested in acegen-open are comparing it to the libraries listed below

• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆101Updated 10 months ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆66Updated 6 months ago
• wenhao-gao / synformer
  ☆68Updated 11 months ago
• aspuru-guzik-group / group-selfies
  ☆71Updated 2 years ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆128Updated 3 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆92Updated last year
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆68Updated 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 9 months ago
• wenhao-gao / SynNet
  ☆94Updated 2 years ago
• Graylab / DFMDock
  DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.
  ☆51Updated 4 months ago
• NVIDIA-Digital-Bio / nvMolKit
  A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…
  ☆216Updated this week
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated last month
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆59Updated last year
• bjing2016 / mdgen
  Generative modeling of molecular dynamics trajectories
  ☆181Updated 2 weeks ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆109Updated 2 years ago
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆170Updated 3 months ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆67Updated 7 months ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆36Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆53Updated 5 months ago
• dptech-corp / Uni-Dock2
  GPU-accelerated molecular docking software: Uni-Dock 2
  ☆42Updated this week
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆55Updated 2 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last week
• log-md / logmd
  ☆67Updated 7 months ago
• coleygroup / DiffMS
  ☆95Updated 5 months ago
• MarieOestreich / DrugDiff
  ☆49Updated 8 months ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆45Updated last year
• molML / s4-for-de-novo-drug-design
  The official codebase of the paper "Chemical language modeling with structured state space sequence models"
  ☆84Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year