Alternatives and similar repositories for molgx-core

Users that are interested in molgx-core are comparing it to the libraries listed below

• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆17Updated last year
• MolecularAI / reaction-graph-link-prediction
  ☆16Updated last year
• ZimmermanGroup / ActiveTransfer
  ☆15Updated 3 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 4 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated 2 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆66Updated last year
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• rdkit / PREFER
  ☆29Updated 2 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• rinikerlab / RDKit_mETKDG
  A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.
  ☆11Updated 6 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆24Updated last year
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆39Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• zinph / ChemX
  Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…
  ☆13Updated last year
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆38Updated this week
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• ShuHuang / chemdatawriter
  ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.
  ☆14Updated 2 years ago