Alternatives and similar repositories for Chemformer

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

• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆311Updated last year
• devalab / molgpt
  ☆152Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆187Updated 4 months ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆227Updated 3 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆188Updated last month
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆268Updated last year
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆199Updated 2 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆178Updated 3 years ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆191Updated 2 years ago
• MolecularAI / ReinventCommunity
  ☆165Updated 3 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆237Updated 2 years ago
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆203Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆79Updated 2 months ago
• otori-bird / retrosynthesis
  ☆69Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆163Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆335Updated last year
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆289Updated 3 weeks ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆260Updated 7 months ago
• zjunlp / MolGen
  [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
  ☆168Updated 6 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆182Updated 3 years ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆178Updated 8 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆218Updated 3 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆236Updated last month
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆126Updated 6 months ago
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆179Updated 3 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆184Updated last year
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
  ☆206Updated 3 weeks ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆428Updated 4 months ago