Alternatives and similar repositories for deep-molecular-optimization:

Users that are interested in deep-molecular-optimization are comparing it to the libraries listed below

• 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
  ☆136Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆156Updated last week
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆198Updated 6 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆137Updated 3 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆173Updated 3 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆212Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated last week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆112Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆226Updated 2 weeks ago
• oxpig / DeLinker
  ☆124Updated 2 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆179Updated last month
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 4 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆184Updated last month
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆183Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆171Updated last week
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆218Updated last year
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆172Updated 3 years ago
• MolecularAI / ReinventCommunity
  ☆161Updated 2 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆168Updated 7 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆139Updated 3 months ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆169Updated 4 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆130Updated this week
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆102Updated 2 months ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆187Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆396Updated last week
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆167Updated 3 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 5 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆176Updated 3 years ago