Alternatives and similar repositories for rxnpredict

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

• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 7 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 3 weeks ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆73Updated last month
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆27Updated 3 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆47Updated 2 years ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• connorcoley / scscore
  ☆97Updated 4 years ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆99Updated 8 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆68Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆36Updated 11 months ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆103Updated 3 weeks ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆61Updated 10 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆124Updated 3 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 3 months ago
• Isra3l / ligpargen
  ☆66Updated 6 months ago
• connorcoley / ochem_predict_nn
  ☆114Updated 7 years ago
• mordred-descriptor / mordred-web
  mordred web interface
  ☆16Updated 2 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆107Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆72Updated this week
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 11 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 8 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆88Updated 3 months ago
• onecoinbuybus / chemoinformatics
  ☆49Updated last year
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago