doylelab / rxnpredict

Related projects ⓘ

Alternatives and complementary repositories for rxnpredict

• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 3 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 2 weeks ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• connorcoley / scscore
  ☆93Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆99Updated 6 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆60Updated last week
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• sustainable-processes / ORDerly
  Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
  ☆69Updated 4 months ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆25Updated 3 years ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆95Updated last week
• rdkit / rdkit-orig
  Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/
  ☆22Updated 6 years ago
• mordred-descriptor / mordred-web
  mordred web interface
  ☆13Updated last year
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆45Updated 6 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆61Updated 2 weeks ago
• yanfeiguan / QM_descriptors_calculation
  ☆14Updated 3 years ago
• onecoinbuybus / chemoinformatics
  ☆44Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆118Updated this week
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆98Updated 5 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated 3 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆130Updated last year
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆54Updated 3 months ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆165Updated this week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆108Updated last week