Alternatives and similar repositories for ai4chem_course:

Users that are interested in ai4chem_course are comparing it to the libraries listed below

• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆139Updated 3 months ago
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆188Updated 10 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆212Updated last week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated last week
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆166Updated 3 weeks ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆156Updated 2 weeks ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆106Updated 2 months ago
• sustainable-processes / ORDerly
  Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
  ☆84Updated 9 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆181Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆209Updated 3 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆226Updated last week
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆75Updated 6 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆122Updated 10 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆179Updated last month
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated last month
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆174Updated 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…
  ☆171Updated 2 weeks ago
• paulrobustelli / CHEM101.6
  ☆123Updated 11 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆183Updated this week
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆155Updated 3 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆169Updated 7 months ago
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆144Updated 6 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆68Updated last month
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆117Updated 2 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆223Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆100Updated last month
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆176Updated 9 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆137Updated 3 months ago