Alternatives and similar repositories for dl-chem-101:

Users that are interested in dl-chem-101 are comparing it to the libraries listed below

• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆185Updated this week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆231Updated this week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆173Updated this week
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆328Updated this week
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆409Updated last week
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆113Updated this week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆231Updated last week
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆137Updated 3 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆191Updated this week
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆194Updated 2 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆168Updated last month
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆149Updated 2 weeks ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆219Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆141Updated 4 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆187Updated 3 months ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆254Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 7 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆215Updated last month
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆172Updated this week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆111Updated 4 years ago
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆157Updated 5 months ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆169Updated 3 weeks ago
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆197Updated 2 months ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆291Updated last week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆219Updated last month
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆149Updated this week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆106Updated last month
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆206Updated last month