Alternatives and similar repositories for CGRtools

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

• osmoai / osmordred
  Mordred port in cpp
  ☆53Updated 10 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆91Updated 9 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆77Updated 7 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• chython / chython
  Library for processing molecules and reactions in python way
  ☆46Updated 2 weeks ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆62Updated 2 years ago
• connorcoley / scscore
  ☆110Updated 4 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 5 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆31Updated 3 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆105Updated 8 months ago
• coleygroup / rdcanon
  SMARTS sanitization
  ☆32Updated 7 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• Shualdon / QupKake
  ☆37Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆47Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆84Updated last month
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago