Alternatives and similar repositories for rd_filters

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

• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆184Updated last week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆233Updated 4 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆118Updated last year
• molecularinformatics / Computational-ADME
  ☆99Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆160Updated 4 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆218Updated 3 months ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆179Updated 5 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆213Updated this week
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆129Updated 4 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated 2 months ago
• MolecularAI / ReinventCommunity
  ☆174Updated 3 years ago
• molecularinformatics / roshambo
  ☆92Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆212Updated last year
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆95Updated 2 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆140Updated 11 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated last month
• 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…
  ☆218Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated 2 months ago
• connorcoley / scscore
  ☆110Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆229Updated last month
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 8 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆267Updated 7 months ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆153Updated 2 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆132Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆258Updated 3 weeks ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆128Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago