Alternatives and similar repositories for PDVN:

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

• coleygroup / Graph2SMILES
  ☆53Updated last year
• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆34Updated 4 years ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 5 months ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆54Updated last year
• otori-bird / retrosynthesis
  ☆65Updated 7 months ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆119Updated 2 years ago
• igashov / RetroBridge
  RetroBridge: Markov Bridge Model for Retrosynthesis Planning
  ☆28Updated 9 months ago
• MIRALab-USTC / AI4Sci-MiCaM
  This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…
  ☆54Updated last week
• Jamson-Zhong / Graph2Edits
  ☆29Updated last year
• THUNLP-MT / PS-VAE
  This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
  ☆37Updated 8 months ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆40Updated 6 months ago
• jfjoung / mechanism_prediction
  ☆18Updated 6 months ago
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆30Updated last year
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• juanniwu / t-SMILES
  ☆29Updated last month
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆42Updated last year
• wangxr0526 / RetroPrime
  Code for Single-step Retrosynthesis model Retroprime
  ☆36Updated 3 years ago
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆30Updated 7 months ago
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆139Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆46Updated 2 years ago
• yuewan2 / Retroformer
  ☆46Updated 2 years ago
• ml-jku / mhn-react
  Modern Hopfield Network (MHN) for template relevance prediction
  ☆42Updated last year
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆30Updated last year
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆29Updated 11 months ago
• eyalmazuz / MolGen
  ☆21Updated this week
• sw32-seo / GTA
  Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021
  ☆13Updated last year
• HankerWu / TamGent
  Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
  ☆20Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆52Updated 6 months ago