Alternatives and similar repositories for e3fp

Users that are interested in e3fp are comparing it to the libraries listed below

• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆176Updated 5 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆131Updated last year
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆188Updated 3 years ago
• connorcoley / scscore
  ☆108Updated 4 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆229Updated 3 months ago
• oxpig / DeLinker
  ☆133Updated 3 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆96Updated 2 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆155Updated last month
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆93Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆97Updated last year
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆124Updated 3 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆182Updated 6 months ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆83Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆117Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆178Updated 2 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆212Updated this week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆95Updated last month
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 10 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆261Updated 6 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• connorcoley / ochem_predict_nn
  ☆113Updated 7 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• MolecularAI / ReinventCommunity
  ☆171Updated 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…
  ☆214Updated 2 months ago