Alternatives and similar repositories for chemprop

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

• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆153Updated 6 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆78Updated last year
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆84Updated last year
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 6 years ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated 11 months ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• connorcoley / retrosim
  ☆85Updated 7 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆72Updated 2 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated last year
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆139Updated last year
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 5 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated last year
• kevinid / molecule_generator
  Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
  ☆137Updated 6 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆152Updated 2 years ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆124Updated 2 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• yangkevin2 / coronavirus_data
  ☆81Updated last year
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 7 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆127Updated 9 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆162Updated last year
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆153Updated 5 years ago
• pandegroup / reaction_prediction_seq2seq
  ☆66Updated 5 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆98Updated 4 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 3 years ago
• aspuru-guzik-group / ORGANIC
  Code repo for optimizing distributions of molecules.
  ☆129Updated 6 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 6 years ago
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 5 years ago